[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol

C30H50O — CID 5471965

IUPAC[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](CO)[C@]1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H50O/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-31)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29,31H,9-12,15-16,18,20,22H2,1-8H3/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1
InChIKeyXLTBFLSFXLLDAZ-VVFNRDJMSA-N
MW426.73 g/mol
LogP9.12
Rot. Bonds14

About [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol

[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol (PubChem CID 5471965) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol
PubChem CID5471965
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](CO)[C@]1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H50O/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-31)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29,31H,9-12,15-16,18,20,22H2,1-8H3/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1
InChIKeyXLTBFLSFXLLDAZ-VVFNRDJMSA-N
XLogP9.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol?
The IUPAC name of [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol (CID 5471965) is [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol.
What is the SMILES notation for [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol?
The canonical SMILES for [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol is CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](CO)[C@]1(C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol?
The InChIKey is XLTBFLSFXLLDAZ-VVFNRDJMSA-N. The full InChI is InChI=1S/C30H50O/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-31)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29,31H,9-12,15-16,18,20,22H2,1-8H3/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1.
What are the key properties of [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol?
[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol has a molecular weight of 426.73 g/mol, XLogP of 9.12, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methanol is sourced from PubChem (CID 5471965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).