5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol

C30H50O — CID 131751386

IUPAC5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol
SMILESCC1=CCC(O)C(C)(C)C1CC/C(C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12
InChIInChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+
InChIKeyHRQSDUTTZIHWJQ-UFFVCSGVSA-N
MW426.73 g/mol
LogP8.79
Rot. Bonds6

About 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol

5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol (PubChem CID 131751386) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol
PubChem CID131751386
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol
SMILESCC1=CCC(O)C(C)(C)C1CC/C(C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12
InChIInChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+
InChIKeyHRQSDUTTZIHWJQ-UFFVCSGVSA-N
XLogP8.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol (CID 131751386) is 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol is CC1=CCC(O)C(C)(C)C1CC/C(C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12.
What is the InChIKey of 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol?
The InChIKey is HRQSDUTTZIHWJQ-UFFVCSGVSA-N. The full InChI is InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+.
What are the key properties of 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol?
5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol has a molecular weight of 426.73 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-4,6,6-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 131751386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).