3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid

C25H34O3 — CID 142190427

IUPAC3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid
SMILESC/C(=C\Cc1cc(C(=O)O)ccc1O)CCC1=CCCC2C(C)CCC[C@@]12C
InChIInChI=1S/C25H34O3/c1-17(9-11-19-16-20(24(27)28)12-14-23(19)26)10-13-21-7-4-8-22-18(2)6-5-15-25(21,22)3/h7,9,12,14,16,18,22,26H,4-6,8,10-11,13,15H2,1-3H3,(H,27,28)/b17-9+/t18?,22?,25-/m0/s1
InChIKeySBFFBILANIEVKE-WURLCMFTSA-N
MW382.54 g/mol
LogP6.52
Rot. Bonds6

About 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid

3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid (PubChem CID 142190427) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid
PubChem CID142190427
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid
SMILESC/C(=C\Cc1cc(C(=O)O)ccc1O)CCC1=CCCC2C(C)CCC[C@@]12C
InChIInChI=1S/C25H34O3/c1-17(9-11-19-16-20(24(27)28)12-14-23(19)26)10-13-21-7-4-8-22-18(2)6-5-15-25(21,22)3/h7,9,12,14,16,18,22,26H,4-6,8,10-11,13,15H2,1-3H3,(H,27,28)/b17-9+/t18?,22?,25-/m0/s1
InChIKeySBFFBILANIEVKE-WURLCMFTSA-N
XLogP6.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid (CID 142190427) is 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid is C/C(=C\Cc1cc(C(=O)O)ccc1O)CCC1=CCCC2C(C)CCC[C@@]12C.
What is the InChIKey of 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid?
The InChIKey is SBFFBILANIEVKE-WURLCMFTSA-N. The full InChI is InChI=1S/C25H34O3/c1-17(9-11-19-16-20(24(27)28)12-14-23(19)26)10-13-21-7-4-8-22-18(2)6-5-15-25(21,22)3/h7,9,12,14,16,18,22,26H,4-6,8,10-11,13,15H2,1-3H3,(H,27,28)/b17-9+/t18?,22?,25-/m0/s1.
What are the key properties of 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid?
3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid has a molecular weight of 382.54 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-[(8aR)-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 142190427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).