(4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one

C14H22O2 — CID 167149751

IUPAC(4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one
SMILESC/C=C\C=C/C(C(=O)C(C)OC)=C(\C)CC
InChIInChI=1S/C14H22O2/c1-6-8-9-10-13(11(3)7-2)14(15)12(4)16-5/h6,8-10,12H,7H2,1-5H3/b8-6-,10-9-,13-11-
InChIKeyXAJOPWOJRUOCEA-OKMWVTFKSA-N
MW222.33 g/mol
LogP3.45
Rot. Bonds6

About (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one

(4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one (PubChem CID 167149751) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one.

Molecular Properties

Compound Name(4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one
PubChem CID167149751
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one
SMILESC/C=C\C=C/C(C(=O)C(C)OC)=C(\C)CC
InChIInChI=1S/C14H22O2/c1-6-8-9-10-13(11(3)7-2)14(15)12(4)16-5/h6,8-10,12H,7H2,1-5H3/b8-6-,10-9-,13-11-
InChIKeyXAJOPWOJRUOCEA-OKMWVTFKSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-ylhexa-2,4-dienamide
CID 76545623
2-methoxy-3,4-dimethylhex-3-ene
CID 123765053
(2Z,5Z,6Z,8Z)-5-butan-2-ylidene-2,3-bis(ethenyl)-4-oxodeca-2,6,8-trienal
CID 145266493
(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
CID 61132393
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
4-methoxy-5-methylhepta-2,4-diene
CID 91556490
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate
CID 126495766
ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate
CID 10632895
1-chlorobutyl hexa-2,4-dienoate
CID 154100983
ethyl acetate;hexa-2,4-dienoic acid
CID 173416974

Frequently Asked Questions

What is the IUPAC name of (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one?
The IUPAC name of (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one (CID 167149751) is (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one.
What is the SMILES notation for (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one?
The canonical SMILES for (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one is C/C=C\C=C/C(C(=O)C(C)OC)=C(\C)CC.
What is the InChIKey of (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one?
The InChIKey is XAJOPWOJRUOCEA-OKMWVTFKSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-8-9-10-13(11(3)7-2)14(15)12(4)16-5/h6,8-10,12H,7H2,1-5H3/b8-6-,10-9-,13-11-.
What are the key properties of (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one?
(4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one has a molecular weight of 222.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5Z,7Z)-4-butan-2-ylidene-2-methoxynona-5,7-dien-3-one is sourced from PubChem (CID 167149751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).