(Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one

C14H23NO — CID 129091317

IUPAC(Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one
SMILESC=C(/C=C(\N=C\CCCC)C(C)=O)CCC
InChIInChI=1S/C14H23NO/c1-5-7-8-10-15-14(13(4)16)11-12(3)9-6-2/h10-11H,3,5-9H2,1-2,4H3/b14-11-,15-10+
InChIKeyJUYSHLYFKWZEJB-YYYYSQCPSA-N
MW221.34 g/mol
LogP4.08
Rot. Bonds8

About (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one

(Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one (PubChem CID 129091317) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one.

Molecular Properties

Compound Name(Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one
PubChem CID129091317
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one
SMILESC=C(/C=C(\N=C\CCCC)C(C)=O)CCC
InChIInChI=1S/C14H23NO/c1-5-7-8-10-15-14(13(4)16)11-12(3)9-6-2/h10-11H,3,5-9H2,1-2,4H3/b14-11-,15-10+
InChIKeyJUYSHLYFKWZEJB-YYYYSQCPSA-N
XLogP4.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1-(3H-azepin-7-yl)butan-1-one
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(3Z,5E)-3-(ethylideneamino)-6-methylocta-3,5-diene-2,7-dione
CID 89352538
5-ethyl-4-methyl-3H-azepine-7-carbaldehyde
CID 91462545
(4Z)-5-(ethylideneamino)-3-methylidenehepta-4,6-dien-2-one
CID 118458013
(4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one
CID 123224865
(4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one
CID 123383619
1-(3H-azepin-7-yl)ethanone
CID 123486093
(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one
CID 123808144
(3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one
CID 123855427
(3Z,6E)-4-ethyl-3-(ethylideneamino)-5-methylidenetrideca-3,6,12-trien-2-one
CID 129091506
1-(4-Methyl-1-azacyclohepta-2,4,5,7-tetraen-2-yl)ethanone
CID 129215931

Frequently Asked Questions

What is the IUPAC name of (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one?
The IUPAC name of (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one (CID 129091317) is (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one.
What is the SMILES notation for (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one?
The canonical SMILES for (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one is C=C(/C=C(\N=C\CCCC)C(C)=O)CCC.
What is the InChIKey of (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one?
The InChIKey is JUYSHLYFKWZEJB-YYYYSQCPSA-N. The full InChI is InChI=1S/C14H23NO/c1-5-7-8-10-15-14(13(4)16)11-12(3)9-6-2/h10-11H,3,5-9H2,1-2,4H3/b14-11-,15-10+.
What are the key properties of (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one?
(Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one has a molecular weight of 221.34 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one is sourced from PubChem (CID 129091317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).