5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C22H34O3 — CID 163037475

IUPAC5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=CC(C)(C=CC1C(=C)CCC2C(C)(C(=O)O)CCCC12C)OCC
InChIInChI=1S/C22H34O3/c1-7-20(4,25-8-2)15-12-17-16(3)10-11-18-21(17,5)13-9-14-22(18,6)19(23)24/h7,12,15,17-18H,1,3,8-11,13-14H2,2,4-6H3,(H,23,24)
InChIKeySYNXNPMKKDIYLB-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.39
Rot. Bonds6

About 5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 163037475) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID163037475
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=CC(C)(C=CC1C(=C)CCC2C(C)(C(=O)O)CCCC12C)OCC
InChIInChI=1S/C22H34O3/c1-7-20(4,25-8-2)15-12-17-16(3)10-11-18-21(17,5)13-9-14-22(18,6)19(23)24/h7,12,15,17-18H,1,3,8-11,13-14H2,2,4-6H3,(H,23,24)
InChIKeySYNXNPMKKDIYLB-UHFFFAOYSA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(1Z,3Z)-3-methyl-5-oxopenta-1,3-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10781700
(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
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
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025
(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)-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
(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
(1S,4aR,5S,8aR)-5-[(E,2S)-4-carboxy-2-hydroxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 15834294
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
(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
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 163037475) is 5-(3-ethoxy-3-methylpenta-1,4-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-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=CC(C)(C=CC1C(=C)CCC2C(C)(C(=O)O)CCCC12C)OCC.
What is the InChIKey of 5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is SYNXNPMKKDIYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-7-20(4,25-8-2)15-12-17-16(3)10-11-18-21(17,5)13-9-14-22(18,6)19(23)24/h7,12,15,17-18H,1,3,8-11,13-14H2,2,4-6H3,(H,23,24).
What are the key properties of 5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 346.51 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-3-methylpenta-1,4-dienyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 163037475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).