[5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol

C20H32O — CID 78385187

IUPAC[5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
SMILESC=CC(C)=CCC1C(CO)=CCC2C(C)(C)CCCC12C
InChIInChI=1S/C20H32O/c1-6-15(2)8-10-17-16(14-21)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8-9,17-18,21H,1,7,10-14H2,2-5H3
InChIKeyHVPMHEDWSXRPRS-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.28
Rot. Bonds4

About [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol

[5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol (PubChem CID 78385187) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
PubChem CID78385187
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name[5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
SMILESC=CC(C)=CCC1C(CO)=CCC2C(C)(C)CCCC12C
InChIInChI=1S/C20H32O/c1-6-15(2)8-10-17-16(14-21)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8-9,17-18,21H,1,7,10-14H2,2-5H3
InChIKeyHVPMHEDWSXRPRS-UHFFFAOYSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aS,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 100958597
(2S,4R,4aS,8aR)-4a,8,8-trimethyl-3-methylidene-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 163095284
2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
CID 162886949
[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 23111091
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91753529
(1S,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 124561700
[(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162860414
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 164614084
(1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 163084348
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
CID 102594528
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775

Frequently Asked Questions

What is the IUPAC name of [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol?
The IUPAC name of [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol (CID 78385187) is [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol?
The canonical SMILES for [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol is C=CC(C)=CCC1C(CO)=CCC2C(C)(C)CCCC12C.
What is the InChIKey of [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol?
The InChIKey is HVPMHEDWSXRPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(14-21)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8-9,17-18,21H,1,7,10-14H2,2-5H3.
What are the key properties of [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol?
[5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol has a molecular weight of 288.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 78385187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).