(3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne

C16H26O — CID 162398430

IUPAC(3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne
SMILESC#C[C@](C)(CC/C=C(/C)CCC=C(C)C)OC
InChIInChI=1S/C16H26O/c1-7-16(5,17-6)13-9-12-15(4)11-8-10-14(2)3/h1,10,12H,8-9,11,13H2,2-6H3/b15-12-/t16-/m1/s1
InChIKeyCMDVJQFUODLCJY-RTYFKUQISA-N
MW234.38 g/mol
LogP4.50
Rot. Bonds7

About (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne

(3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne (PubChem CID 162398430) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne.

Molecular Properties

Compound Name(3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne
PubChem CID162398430
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne
SMILESC#C[C@](C)(CC/C=C(/C)CCC=C(C)C)OC
InChIInChI=1S/C16H26O/c1-7-16(5,17-6)13-9-12-15(4)11-8-10-14(2)3/h1,10,12H,8-9,11,13H2,2-6H3/b15-12-/t16-/m1/s1
InChIKeyCMDVJQFUODLCJY-RTYFKUQISA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne?
The IUPAC name of (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne (CID 162398430) is (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne.
What is the SMILES notation for (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne?
The canonical SMILES for (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne is C#C[C@](C)(CC/C=C(/C)CCC=C(C)C)OC.
What is the InChIKey of (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne?
The InChIKey is CMDVJQFUODLCJY-RTYFKUQISA-N. The full InChI is InChI=1S/C16H26O/c1-7-16(5,17-6)13-9-12-15(4)11-8-10-14(2)3/h1,10,12H,8-9,11,13H2,2-6H3/b15-12-/t16-/m1/s1.
What are the key properties of (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne?
(3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne has a molecular weight of 234.38 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne is sourced from PubChem (CID 162398430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).