2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid

C25H40O8 — CID 163070037

IUPAC2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid
SMILESC=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OCCCC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C25H40O8/c1-5-6-12-32-23(31)21(17(22(29)30)13-20(27)28)33-14-18-16(2)8-9-19-24(3,15-26)10-7-11-25(18,19)4/h17-19,21,26H,2,5-15H2,1,3-4H3,(H,27,28)(H,29,30)
InChIKeyVNLMUYUQEVFVJO-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.66
Rot. Bonds12

About 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid

2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid (PubChem CID 163070037) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid
PubChem CID163070037
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Name2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid
SMILESC=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OCCCC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C25H40O8/c1-5-6-12-32-23(31)21(17(22(29)30)13-20(27)28)33-14-18-16(2)8-9-19-24(3,15-26)10-7-11-25(18,19)4/h17-19,21,26H,2,5-15H2,1,3-4H3,(H,27,28)(H,29,30)
InChIKeyVNLMUYUQEVFVJO-UHFFFAOYSA-N
XLogP3.66
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid with MolForge

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Related Compounds

5-butoxy-3-butoxycarbonyl-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-oxopentanoic acid
CID 163017270
(3S,4S)-4-[[(1S,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 163011579
(4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid
CID 163127007
3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid
CID 163132538
4-[[5-[[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 85105949
(2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid
CID 10971617
4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid
CID 163038183
(3S)-5-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 101289597
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 164614084
[(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162860414
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
(3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163058384

Frequently Asked Questions

What is the IUPAC name of 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid (CID 163070037) is 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid is C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OCCCC)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid?
The InChIKey is VNLMUYUQEVFVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O8/c1-5-6-12-32-23(31)21(17(22(29)30)13-20(27)28)33-14-18-16(2)8-9-19-24(3,15-26)10-7-11-25(18,19)4/h17-19,21,26H,2,5-15H2,1,3-4H3,(H,27,28)(H,29,30).
What are the key properties of 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid?
2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid has a molecular weight of 468.59 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 163070037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).