butane;ethane;(4Z)-hepta-4,6-dien-2-one

C13H26O — CID 142062116

IUPACbutane;ethane;(4Z)-hepta-4,6-dien-2-one
SMILESC=C/C=C\CC(C)=O.CC.CCCC
InChIInChI=1S/C7H10O.C4H10.C2H6/c1-3-4-5-6-7(2)8;1-3-4-2;1-2/h3-5H,1,6H2,2H3;3-4H2,1-2H3;1-2H3/b5-4-;;
InChIKeyBHMTUCWSOLYEAO-WNCVTPEDSA-N
MW198.35 g/mol
LogP4.54
Rot. Bonds4

About butane;ethane;(4Z)-hepta-4,6-dien-2-one

butane;ethane;(4Z)-hepta-4,6-dien-2-one (PubChem CID 142062116) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is butane;ethane;(4Z)-hepta-4,6-dien-2-one.

Molecular Properties

Compound Namebutane;ethane;(4Z)-hepta-4,6-dien-2-one
PubChem CID142062116
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Namebutane;ethane;(4Z)-hepta-4,6-dien-2-one
SMILESC=C/C=C\CC(C)=O.CC.CCCC
InChIInChI=1S/C7H10O.C4H10.C2H6/c1-3-4-5-6-7(2)8;1-3-4-2;1-2/h3-5H,1,6H2,2H3;3-4H2,1-2H3;1-2H3/b5-4-;;
InChIKeyBHMTUCWSOLYEAO-WNCVTPEDSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6Z)-nona-4,6,8-trien-2-one
CID 142221848
oct-4-ene-2,7-dione
CID 57029717
ethane;(3Z,6Z)-4-methylnona-1,3,6,8-tetraene
CID 142891665
dodeca-1,3-dien-6-one
CID 154455058
ethyl hexa-3,5-dienoate
CID 54153384
(3E)-N-ethylhexa-3,5-dienamide
CID 155482476
(3Z)-N-methylhexa-3,5-dienamide
CID 90245827
(3Z)-6-methylideneocta-1,3-diene
CID 170732271
sodium hexa-3,5-dienoate
CID 74086378
(213C)pent-4-en-2-one
CID 173180315
(3Z)-hepta-1,3-diene
CID 6427773
(6E)-4,4-dimethylnona-6,8-dien-2-one
CID 12576362

Frequently Asked Questions

What is the IUPAC name of butane;ethane;(4Z)-hepta-4,6-dien-2-one?
The IUPAC name of butane;ethane;(4Z)-hepta-4,6-dien-2-one (CID 142062116) is butane;ethane;(4Z)-hepta-4,6-dien-2-one.
What is the SMILES notation for butane;ethane;(4Z)-hepta-4,6-dien-2-one?
The canonical SMILES for butane;ethane;(4Z)-hepta-4,6-dien-2-one is C=C/C=C\CC(C)=O.CC.CCCC.
What is the InChIKey of butane;ethane;(4Z)-hepta-4,6-dien-2-one?
The InChIKey is BHMTUCWSOLYEAO-WNCVTPEDSA-N. The full InChI is InChI=1S/C7H10O.C4H10.C2H6/c1-3-4-5-6-7(2)8;1-3-4-2;1-2/h3-5H,1,6H2,2H3;3-4H2,1-2H3;1-2H3/b5-4-;;.
What are the key properties of butane;ethane;(4Z)-hepta-4,6-dien-2-one?
butane;ethane;(4Z)-hepta-4,6-dien-2-one has a molecular weight of 198.35 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(4Z)-hepta-4,6-dien-2-one is sourced from PubChem (CID 142062116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).