1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene

C29H44 — CID 91744586

IUPAC1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene
SMILESCC1=CCCC2(C)C3=CC=C4C5C(C)C(C)CCC5(C)CCC4(C)C3(C)CCC12
InChIInChI=1S/C29H44/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h9-11,19,21-22,25H,8,12-18H2,1-7H3
InChIKeyQSFCELCDWHMMTE-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.50
Rot. Bonds

About 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene

1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene (PubChem CID 91744586) has the molecular formula C29H44 and a molecular weight of 392.67 g/mol. Its IUPAC name is 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene.

Molecular Properties

Compound Name1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene
PubChem CID91744586
Molecular FormulaC29H44
Molecular Weight392.67 g/mol
Exact Mass392.34
IUPAC Name1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene
SMILESCC1=CCCC2(C)C3=CC=C4C5C(C)C(C)CCC5(C)CCC4(C)C3(C)CCC12
InChIInChI=1S/C29H44/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h9-11,19,21-22,25H,8,12-18H2,1-7H3
InChIKeyQSFCELCDWHMMTE-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene?
The IUPAC name of 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene (CID 91744586) is 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene.
What is the SMILES notation for 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene?
The canonical SMILES for 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene is CC1=CCCC2(C)C3=CC=C4C5C(C)C(C)CCC5(C)CCC4(C)C3(C)CCC12.
What is the InChIKey of 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene?
The InChIKey is QSFCELCDWHMMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h9-11,19,21-22,25H,8,12-18H2,1-7H3.
What are the key properties of 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene?
1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene has a molecular weight of 392.67 g/mol, XLogP of 8.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene is sourced from PubChem (CID 91744586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).