5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

C22H36O4 — CID 75528898

IUPAC5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESC=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O
InChIInChI=1S/C22H36O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)
InChIKeyNJMFZDTYMRZXER-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.22
Rot. Bonds7

About 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 75528898) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID75528898
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESC=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O
InChIInChI=1S/C22H36O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)
InChIKeyNJMFZDTYMRZXER-UHFFFAOYSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (CID 75528898) is 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid is C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O.
What is the InChIKey of 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is NJMFZDTYMRZXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25).
What are the key properties of 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 364.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 75528898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).