methane;penta-1,4-dien-3-one

C7H14O — CID 174748125

IUPACmethane;penta-1,4-dien-3-one
SMILESC.C.C=CC(=O)C=C
InChIInChI=1S/C5H6O.2CH4/c1-3-5(6)4-2;;/h3-4H,1-2H2;2*1H4
InChIKeyBMVYILGANFRYQR-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.20
Rot. Bonds2

About methane;penta-1,4-dien-3-one

methane;penta-1,4-dien-3-one (PubChem CID 174748125) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is methane;penta-1,4-dien-3-one.

Molecular Properties

Compound Namemethane;penta-1,4-dien-3-one
PubChem CID174748125
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Namemethane;penta-1,4-dien-3-one
SMILESC.C.C=CC(=O)C=C
InChIInChI=1S/C5H6O.2CH4/c1-3-5(6)4-2;;/h3-4H,1-2H2;2*1H4
InChIKeyBMVYILGANFRYQR-UHFFFAOYSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

penta-1,4-dien-3-one;urea
CID 88518142
1-iminopenta-1,4-dien-3-one
CID 135692459
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
prop-2-enoic acid;hydrochloride
CID 22354205
Acrylic acid potassium salt
CID 87124626
prop-2-enoyl chloride
CID 23168843
prop-2-enoic acid;hexahydrate
CID 172682107
azane;prop-2-enoic acid
CID 173158019
lutetium;tris(prop-2-enoic acid)
CID 168865611

Frequently Asked Questions

What is the IUPAC name of methane;penta-1,4-dien-3-one?
The IUPAC name of methane;penta-1,4-dien-3-one (CID 174748125) is methane;penta-1,4-dien-3-one.
What is the SMILES notation for methane;penta-1,4-dien-3-one?
The canonical SMILES for methane;penta-1,4-dien-3-one is C.C.C=CC(=O)C=C.
What is the InChIKey of methane;penta-1,4-dien-3-one?
The InChIKey is BMVYILGANFRYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O.2CH4/c1-3-5(6)4-2;;/h3-4H,1-2H2;2*1H4.
What are the key properties of methane;penta-1,4-dien-3-one?
methane;penta-1,4-dien-3-one has a molecular weight of 114.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;penta-1,4-dien-3-one is sourced from PubChem (CID 174748125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).