2-chloropenta-1,3-diene;pent-3-en-2-one

C10H15ClO — CID 163430879

IUPAC2-chloropenta-1,3-diene;pent-3-en-2-one
SMILESC=C(Cl)C=CC.CC=CC(C)=O
InChIInChI=1S/C5H7Cl.C5H8O/c2*1-3-4-5(2)6/h3-4H,2H2,1H3;3-4H,1-2H3
InChIKeyAQJOCNSFAKDJQL-UHFFFAOYSA-N
MW186.68 g/mol
LogP3.47
Rot. Bonds2

About 2-chloropenta-1,3-diene;pent-3-en-2-one

2-chloropenta-1,3-diene;pent-3-en-2-one (PubChem CID 163430879) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is 2-chloropenta-1,3-diene;pent-3-en-2-one.

Molecular Properties

Compound Name2-chloropenta-1,3-diene;pent-3-en-2-one
PubChem CID163430879
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name2-chloropenta-1,3-diene;pent-3-en-2-one
SMILESC=C(Cl)C=CC.CC=CC(C)=O
InChIInChI=1S/C5H7Cl.C5H8O/c2*1-3-4-5(2)6/h3-4H,2H2,1H3;3-4H,1-2H3
InChIKeyAQJOCNSFAKDJQL-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

pent-3-en-2-one
CID 12248
ethane;methane;(E)-pent-3-en-2-one
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CID 174791232
butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
CID 157357087
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
2-chloro-5-methylhepta-1,3,5-triene
CID 123971323
(E)-hex-3-ene-2,5-dione
CID 5363639
but-2-enoyl chloride;prop-2-enoyl chloride
CID 174874963
(5Z,6Z)-8-chloro-5-ethylidenenona-6,8-dien-2-one
CID 156886752
3-methylhexa-2,4-dienoyl chloride
CID 71402233
(2E,4E)-3-methylhexa-2,4-dienoyl chloride
CID 58952072
(E)-4-[[(E)-prop-1-enyl]amino]but-3-en-2-one
CID 23404554

Frequently Asked Questions

What is the IUPAC name of 2-chloropenta-1,3-diene;pent-3-en-2-one?
The IUPAC name of 2-chloropenta-1,3-diene;pent-3-en-2-one (CID 163430879) is 2-chloropenta-1,3-diene;pent-3-en-2-one.
What is the SMILES notation for 2-chloropenta-1,3-diene;pent-3-en-2-one?
The canonical SMILES for 2-chloropenta-1,3-diene;pent-3-en-2-one is C=C(Cl)C=CC.CC=CC(C)=O.
What is the InChIKey of 2-chloropenta-1,3-diene;pent-3-en-2-one?
The InChIKey is AQJOCNSFAKDJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl.C5H8O/c2*1-3-4-5(2)6/h3-4H,2H2,1H3;3-4H,1-2H3.
What are the key properties of 2-chloropenta-1,3-diene;pent-3-en-2-one?
2-chloropenta-1,3-diene;pent-3-en-2-one has a molecular weight of 186.68 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropenta-1,3-diene;pent-3-en-2-one is sourced from PubChem (CID 163430879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).