5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C20H30O3 — CID 74338053

IUPAC5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=CC(=CCC1C(=C)CCC2C(C)(C(=O)O)CCCC12C)CO
InChIInChI=1S/C20H30O3/c1-5-15(13-21)8-9-16-14(2)7-10-17-19(16,3)11-6-12-20(17,4)18(22)23/h5,8,16-17,21H,1-2,6-7,9-13H2,3-4H3,(H,22,23)
InChIKeyWQMFCKGZGOSYJD-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.34
Rot. Bonds5

About 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 74338053) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID74338053
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=CC(=CCC1C(=C)CCC2C(C)(C(=O)O)CCCC12C)CO
InChIInChI=1S/C20H30O3/c1-5-15(13-21)8-9-16-14(2)7-10-17-19(16,3)11-6-12-20(17,4)18(22)23/h5,8,16-17,21H,1-2,6-7,9-13H2,3-4H3,(H,22,23)
InChIKeyWQMFCKGZGOSYJD-UHFFFAOYSA-N
XLogP4.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 121225492
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154497753
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-oxopent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162936509
(1R,4aS,5S,8aS)-5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162882889
(1S,4aR,5S,8aR)-5-[(E)-4,5-dihydroxy-3-methylpent-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 25180951
(1S,4aR)-5-(5-hydroxy-3-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 146157812
5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162850618
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11726842
[(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
(1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10565597
(E)-4-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(hydroxymethyl)but-2-enoic acid
CID 164767548

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 74338053) is 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=CC(=CCC1C(=C)CCC2C(C)(C(=O)O)CCCC12C)CO.
What is the InChIKey of 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is WQMFCKGZGOSYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-15(13-21)8-9-16-14(2)7-10-17-19(16,3)11-6-12-20(17,4)18(22)23/h5,8,16-17,21H,1-2,6-7,9-13H2,3-4H3,(H,22,23).
What are the key properties of 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 74338053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).