(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene

C30H50 — CID 101193647

IUPAC(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1C(C)CC[C@H]2C(C)(C)C=CC[C@]12C
InChIInChI=1S/C30H50/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-18-27-26(5)19-20-28-29(6,7)21-12-22-30(27,28)8/h12-13,15,17,21,26-28H,9-11,14,16,18-20,22H2,1-8H3/b24-15+,25-17+/t26?,27-,28-,30+/m0/s1
InChIKeyGFJYEVCOQXGBQU-RLSBUOHESA-N
MW410.73 g/mol
LogP9.84
Rot. Bonds9

About (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene

(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene (PubChem CID 101193647) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene.

Molecular Properties

Compound Name(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene
PubChem CID101193647
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1C(C)CC[C@H]2C(C)(C)C=CC[C@]12C
InChIInChI=1S/C30H50/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-18-27-26(5)19-20-28-29(6,7)21-12-22-30(27,28)8/h12-13,15,17,21,26-28H,9-11,14,16,18-20,22H2,1-8H3/b24-15+,25-17+/t26?,27-,28-,30+/m0/s1
InChIKeyGFJYEVCOQXGBQU-RLSBUOHESA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene with MolForge

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Related Compounds

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CID 172806438

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene?
The IUPAC name of (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene (CID 101193647) is (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene.
What is the SMILES notation for (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene?
The canonical SMILES for (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1C(C)CC[C@H]2C(C)(C)C=CC[C@]12C.
What is the InChIKey of (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene?
The InChIKey is GFJYEVCOQXGBQU-RLSBUOHESA-N. The full InChI is InChI=1S/C30H50/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-18-27-26(5)19-20-28-29(6,7)21-12-22-30(27,28)8/h12-13,15,17,21,26-28H,9-11,14,16,18-20,22H2,1-8H3/b24-15+,25-17+/t26?,27-,28-,30+/m0/s1.
What are the key properties of (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene?
(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene has a molecular weight of 410.73 g/mol, XLogP of 9.84, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene is sourced from PubChem (CID 101193647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).