(3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne

C15H18O — CID 143326499

IUPAC(3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne
SMILESC#C/C(C)=C\C=C(\C=C(/C)OC)C(=C)C=C
InChIInChI=1S/C15H18O/c1-7-12(3)9-10-15(13(4)8-2)11-14(5)16-6/h1,8-11H,2,4H2,3,5-6H3/b12-9-,14-11+,15-10-
InChIKeyGNKASPZDRPLWIS-GXVQVWOKSA-N
MW214.31 g/mol
LogP3.78
Rot. Bonds5

About (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne

(3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne (PubChem CID 143326499) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne.

Molecular Properties

Compound Name(3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne
PubChem CID143326499
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne
SMILESC#C/C(C)=C\C=C(\C=C(/C)OC)C(=C)C=C
InChIInChI=1S/C15H18O/c1-7-12(3)9-10-15(13(4)8-2)11-14(5)16-6/h1,8-11H,2,4H2,3,5-6H3/b12-9-,14-11+,15-10-
InChIKeyGNKASPZDRPLWIS-GXVQVWOKSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxypenta-1,3-diene
CID 90861204
2-methoxybut-1-en-3-yne
CID 11126175
4-methoxy-5-methyl-3-methylidenehexa-1,4-diene
CID 15914369
(2E)-2-ethylidene-3-methylidenepent-4-enal
CID 123838343
acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane
CID 144653541
methoxymethane;2-methylbuta-1,3-diene
CID 159763877
(E)-4-methoxy-N-methyl-2-methylidenepent-3-en-1-amine
CID 142133536
6-methoxyhepta-1,3,5-triene
CID 90882924
methyl 4-methyl-2-methylidenehexa-3,5-dienoate
CID 173110584
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
(E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine
CID 138569160
butane;(3E)-4-methoxypenta-1,3-diene
CID 142879851

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne?
The IUPAC name of (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne (CID 143326499) is (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne.
What is the SMILES notation for (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne?
The canonical SMILES for (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne is C#C/C(C)=C\C=C(\C=C(/C)OC)C(=C)C=C.
What is the InChIKey of (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne?
The InChIKey is GNKASPZDRPLWIS-GXVQVWOKSA-N. The full InChI is InChI=1S/C15H18O/c1-7-12(3)9-10-15(13(4)8-2)11-14(5)16-6/h1,8-11H,2,4H2,3,5-6H3/b12-9-,14-11+,15-10-.
What are the key properties of (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne?
(3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne has a molecular weight of 214.31 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne is sourced from PubChem (CID 143326499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).