(3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one

C13H20O — CID 102526207

IUPAC(3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one
SMILESC=C/C=C(\C(=O)CCCC)C(C)C=C
InChIInChI=1S/C13H20O/c1-5-8-10-13(14)12(9-6-2)11(4)7-3/h6-7,9,11H,2-3,5,8,10H2,1,4H3/b12-9-
InChIKeyBLFQBDYWXORUEL-XFXZXTDPSA-N
MW192.30 g/mol
LogP3.68
Rot. Bonds7

About (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one

(3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one (PubChem CID 102526207) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one.

Molecular Properties

Compound Name(3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one
PubChem CID102526207
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one
SMILESC=C/C=C(\C(=O)CCCC)C(C)C=C
InChIInChI=1S/C13H20O/c1-5-8-10-13(14)12(9-6-2)11(4)7-3/h6-7,9,11H,2-3,5,8,10H2,1,4H3/b12-9-
InChIKeyBLFQBDYWXORUEL-XFXZXTDPSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one
CID 102526204
4-methyldeca-1,3-diene-5,6-dione
CID 91542412
3-methylhexadec-1-en-4-one
CID 15633952
2-methyl-3-oxoheptanal
CID 89327816
(3S,4S)-3,4-dimethylnon-1-en-5-one
CID 15415993
methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate
CID 143103272
N-[(2Z)-penta-2,4-dien-2-yl]pentanamide
CID 134525821
(Z)-5-but-3-en-2-yl-6-prop-2-enyldec-5-ene
CID 134993838
(2E)-2-butan-2-ylpenta-2,4-dienoic acid
CID 129274160
2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
CID 87072753
(3E)-2-ethyl-3-prop-2-enylideneheptan-1-amine
CID 126514852
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one?
The IUPAC name of (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one (CID 102526207) is (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one.
What is the SMILES notation for (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one?
The canonical SMILES for (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one is C=C/C=C(\C(=O)CCCC)C(C)C=C.
What is the InChIKey of (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one?
The InChIKey is BLFQBDYWXORUEL-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H20O/c1-5-8-10-13(14)12(9-6-2)11(4)7-3/h6-7,9,11H,2-3,5,8,10H2,1,4H3/b12-9-.
What are the key properties of (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one?
(3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one has a molecular weight of 192.30 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one is sourced from PubChem (CID 102526207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).