(4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene

C25H40 — CID 139589961

IUPAC(4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene
SMILESC=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C25H40/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-24(6)25-18-16-23(5)17-19-25/h10,12,14,16,25H,6-9,11,13,15,17-19H2,1-5H3/b21-12+,22-14+/t25-/m1/s1
InChIKeyBGFULIZGCATQRB-WWYOOSCYSA-N
MW340.60 g/mol
LogP8.49
Rot. Bonds10

About (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene

(4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene (PubChem CID 139589961) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene.

Molecular Properties

Compound Name(4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene
PubChem CID139589961
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene
SMILESC=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C25H40/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-24(6)25-18-16-23(5)17-19-25/h10,12,14,16,25H,6-9,11,13,15,17-19H2,1-5H3/b21-12+,22-14+/t25-/m1/s1
InChIKeyBGFULIZGCATQRB-WWYOOSCYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 58.49
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 (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene?
The IUPAC name of (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene (CID 139589961) is (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene.
What is the SMILES notation for (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene?
The canonical SMILES for (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene is C=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]1CC=C(C)CC1.
What is the InChIKey of (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene?
The InChIKey is BGFULIZGCATQRB-WWYOOSCYSA-N. The full InChI is InChI=1S/C25H40/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-24(6)25-18-16-23(5)17-19-25/h10,12,14,16,25H,6-9,11,13,15,17-19H2,1-5H3/b21-12+,22-14+/t25-/m1/s1.
What are the key properties of (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene?
(4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene has a molecular weight of 340.60 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene is sourced from PubChem (CID 139589961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).