2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid

Name: 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₄O₄ — CID 162860371

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid

SMILESC=C(C(=O)O)C1CCC2=CCC(OC(C)=O)C(C)C2(C)C1

InChIInChI=1S/C17H24O4/c1-10(16(19)20)13-5-6-14-7-8-15(21-12(3)18)11(2)17(14,4)9-13/h7,11,13,15H,1,5-6,8-9H2,2-4H3,(H,19,20)

InChIKeyGRLRTYLIGNWQBR-UHFFFAOYSA-N

MW292.38 g/mol

LogP3.33

Rot. Bonds3

About 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid

2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid (PubChem CID 162860371) has the molecular formula C₁₇H₂₄O₄ and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name	2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
PubChem CID	162860371
Molecular Formula	C₁₇H₂₄O₄
Molecular Weight	292.38 g/mol
Exact Mass	292.17
IUPAC Name	2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
SMILES	C=C(C(=O)O)C1CCC2=CCC(OC(C)=O)C(C)C2(C)C1
InChI	InChI=1S/C17H24O4/c1-10(16(19)20)13-5-6-14-7-8-15(21-12(3)18)11(2)17(14,4)9-13/h7,11,13,15H,1,5-6,8-9H2,2-4H3,(H,19,20)
InChIKey	GRLRTYLIGNWQBR-UHFFFAOYSA-N
XLogP	3.33
TPSA	63.60 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.38
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?

The IUPAC name of 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid (CID 162860371) is 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid.

What is the SMILES notation for 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?

The canonical SMILES for 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCC2=CCC(OC(C)=O)C(C)C2(C)C1.

What is the InChIKey of 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?

The InChIKey is GRLRTYLIGNWQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(16(19)20)13-5-6-14-7-8-15(21-12(3)18)11(2)17(14,4)9-13/h7,11,13,15H,1,5-6,8-9H2,2-4H3,(H,19,20).

What are the key properties of 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?

2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 162860371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 162860371 — identifiers, structure, computed properties (public domain)

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