ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one

C16H28O2 — CID 142995037

IUPACethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one
SMILESC=C/C(C(C)=O)=C(\C=C/CC(C)(C)C)OC.CC
InChIInChI=1S/C14H22O2.C2H6/c1-7-12(11(2)15)13(16-6)9-8-10-14(3,4)5;1-2/h7-9H,1,10H2,2-6H3;1-2H3/b9-8-,13-12-;
InChIKeySKDOFAUWFJRZGG-LEGOAEAWSA-N
MW252.40 g/mol
LogP4.68
Rot. Bonds5

About ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one

ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one (PubChem CID 142995037) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one.

Molecular Properties

Compound Nameethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one
PubChem CID142995037
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one
SMILESC=C/C(C(C)=O)=C(\C=C/CC(C)(C)C)OC.CC
InChIInChI=1S/C14H22O2.C2H6/c1-7-12(11(2)15)13(16-6)9-8-10-14(3,4)5;1-2/h7-9H,1,10H2,2-6H3;1-2H3/b9-8-,13-12-;
InChIKeySKDOFAUWFJRZGG-LEGOAEAWSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 12194853
4-tert-Butyl-5-methoxy-o-benzoquinone
CID 354846
(6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one
CID 13055005
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553
(6Z)-3-methoxy-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-one
CID 134876283
CID 139044841
CID 139044841
(Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one
CID 13173661
4-Methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-one
CID 13244188
(1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one
CID 101038826
(1Z)-4-methoxytricyclo[10.4.0.02,7]hexadeca-1,3,5,7,11,13,15-heptaen-9-one
CID 53927561
3-Tert-butyl-4-methoxycyclohexa-2,4-dien-1-one
CID 69607477
methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate
CID 88872176

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one?
The IUPAC name of ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one (CID 142995037) is ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one.
What is the SMILES notation for ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one?
The canonical SMILES for ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one is C=C/C(C(C)=O)=C(\C=C/CC(C)(C)C)OC.CC.
What is the InChIKey of ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one?
The InChIKey is SKDOFAUWFJRZGG-LEGOAEAWSA-N. The full InChI is InChI=1S/C14H22O2.C2H6/c1-7-12(11(2)15)13(16-6)9-8-10-14(3,4)5;1-2/h7-9H,1,10H2,2-6H3;1-2H3/b9-8-,13-12-;.
What are the key properties of ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one?
ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one has a molecular weight of 252.40 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one is sourced from PubChem (CID 142995037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).