(E)-3-methylhept-4-enoyl chloride

C8H13ClO — CID 19936104

IUPAC(E)-3-methylhept-4-enoyl chloride
SMILESCC/C=C/C(C)CC(=O)Cl
InChIInChI=1S/C8H13ClO/c1-3-4-5-7(2)6-8(9)10/h4-5,7H,3,6H2,1-2H3/b5-4+
InChIKeyYSRAVXKNZMGSJU-SNAWJCMRSA-N
MW160.64 g/mol
LogP2.74
Rot. Bonds4

About (E)-3-methylhept-4-enoyl chloride

(E)-3-methylhept-4-enoyl chloride (PubChem CID 19936104) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is (E)-3-methylhept-4-enoyl chloride.

Molecular Properties

Compound Name(E)-3-methylhept-4-enoyl chloride
PubChem CID19936104
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name(E)-3-methylhept-4-enoyl chloride
SMILESCC/C=C/C(C)CC(=O)Cl
InChIInChI=1S/C8H13ClO/c1-3-4-5-7(2)6-8(9)10/h4-5,7H,3,6H2,1-2H3/b5-4+
InChIKeyYSRAVXKNZMGSJU-SNAWJCMRSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-Methyl-6-nonenoyl chloride
CID 6442332
2-Methyl-4-pentenoyl chloride
CID 12921442
Cyclopent-3-ene-1-carbonyl chloride
CID 13173314
2-Allylpent-4-enoyl chloride
CID 13369417
4-Decenoyl chloride
CID 15920950
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl chloride
CID 46928339
Crotyl acetylchloride
CID 54191606
(E)-oct-4-enedioyl dichloride
CID 59029064
6-Fluoro-6-methylcyclohexa-2,4-diene-1-carbonyl chloride
CID 88369757
2-Ethylpent-4-enoyl chloride
CID 296514
(z)-5-Decenoyl chloride
CID 129776010
8-Methyl-4-nonenoyl chloride
CID 129822619

Frequently Asked Questions

What is the IUPAC name of (E)-3-methylhept-4-enoyl chloride?
The IUPAC name of (E)-3-methylhept-4-enoyl chloride (CID 19936104) is (E)-3-methylhept-4-enoyl chloride.
What is the SMILES notation for (E)-3-methylhept-4-enoyl chloride?
The canonical SMILES for (E)-3-methylhept-4-enoyl chloride is CC/C=C/C(C)CC(=O)Cl.
What is the InChIKey of (E)-3-methylhept-4-enoyl chloride?
The InChIKey is YSRAVXKNZMGSJU-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13ClO/c1-3-4-5-7(2)6-8(9)10/h4-5,7H,3,6H2,1-2H3/b5-4+.
What are the key properties of (E)-3-methylhept-4-enoyl chloride?
(E)-3-methylhept-4-enoyl chloride has a molecular weight of 160.64 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylhept-4-enoyl chloride is sourced from PubChem (CID 19936104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).