(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol

C23H42O4 — CID 145368393

IUPAC(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol
SMILESCCC(OC)C(C)C1CC1C(O)C(C)/C=C/C=C(\C)CC(CCCO)OC
InChIInChI=1S/C23H42O4/c1-7-22(27-6)18(4)20-15-21(20)23(25)17(3)11-8-10-16(2)14-19(26-5)12-9-13-24/h8,10-11,17-25H,7,9,12-15H2,1-6H3/b11-8+,16-10+
InChIKeyKXSMZSRLRHSEKJ-AIEDVMPDSA-N
MW382.59 g/mol
LogP4.36
Rot. Bonds14

About (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol

(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol (PubChem CID 145368393) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol.

Molecular Properties

Compound Name(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol
PubChem CID145368393
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol
SMILESCCC(OC)C(C)C1CC1C(O)C(C)/C=C/C=C(\C)CC(CCCO)OC
InChIInChI=1S/C23H42O4/c1-7-22(27-6)18(4)20-15-21(20)23(25)17(3)11-8-10-16(2)14-19(26-5)12-9-13-24/h8,10-11,17-25H,7,9,12-15H2,1-6H3/b11-8+,16-10+
InChIKeyKXSMZSRLRHSEKJ-AIEDVMPDSA-N
XLogP4.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol?
The IUPAC name of (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol (CID 145368393) is (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol.
What is the SMILES notation for (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol?
The canonical SMILES for (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol is CCC(OC)C(C)C1CC1C(O)C(C)/C=C/C=C(\C)CC(CCCO)OC.
What is the InChIKey of (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol?
The InChIKey is KXSMZSRLRHSEKJ-AIEDVMPDSA-N. The full InChI is InChI=1S/C23H42O4/c1-7-22(27-6)18(4)20-15-21(20)23(25)17(3)11-8-10-16(2)14-19(26-5)12-9-13-24/h8,10-11,17-25H,7,9,12-15H2,1-6H3/b11-8+,16-10+.
What are the key properties of (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol?
(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol has a molecular weight of 382.59 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol is sourced from PubChem (CID 145368393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).