(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid

C20H34O3 — CID 14193914

IUPAC(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)CCC1(C)C(C)CCC2(C)C1CCCC2(C)O
InChIInChI=1S/C20H34O3/c1-14(13-17(21)22)8-11-18(3)15(2)9-12-19(4)16(18)7-6-10-20(19,5)23/h13,15-16,23H,6-12H2,1-5H3,(H,21,22)/b14-13+
InChIKeyKGKQMWYCRSQMPF-BUHFOSPRSA-N
MW322.49 g/mol
LogP4.79
Rot. Bonds4

About (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid

(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid (PubChem CID 14193914) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
PubChem CID14193914
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)CCC1(C)C(C)CCC2(C)C1CCCC2(C)O
InChIInChI=1S/C20H34O3/c1-14(13-17(21)22)8-11-18(3)15(2)9-12-19(4)16(18)7-6-10-20(19,5)23/h13,15-16,23H,6-12H2,1-5H3,(H,21,22)/b14-13+
InChIKeyKGKQMWYCRSQMPF-BUHFOSPRSA-N
XLogP4.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid
CID 95789873
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420
[(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 102456419
5-(4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl)-3-methylpent-2-enal
CID 163083769
(E)-5-(4,5-dimethyl-7a-prop-1-en-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl)-3-methylpent-2-en-1-ol
CID 5375222
(E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 154812593
ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate
CID 10971238
(E)-2-(1,2-dimethylcyclopentyl)but-2-enedioic acid
CID 135353629
methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047
(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
CID 38355689
(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 23252174

Frequently Asked Questions

What is the IUPAC name of (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid (CID 14193914) is (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid is C/C(=C\C(=O)O)CCC1(C)C(C)CCC2(C)C1CCCC2(C)O.
What is the InChIKey of (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid?
The InChIKey is KGKQMWYCRSQMPF-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(13-17(21)22)8-11-18(3)15(2)9-12-19(4)16(18)7-6-10-20(19,5)23/h13,15-16,23H,6-12H2,1-5H3,(H,21,22)/b14-13+.
What are the key properties of (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid?
(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid has a molecular weight of 322.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid is sourced from PubChem (CID 14193914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).