hexyl 4-chloro-2-ethylpenta-2,4-dienoate

C13H21ClO2 — CID 57232014

IUPAChexyl 4-chloro-2-ethylpenta-2,4-dienoate
SMILESC=C(Cl)C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C13H21ClO2/c1-4-6-7-8-9-16-13(15)12(5-2)10-11(3)14/h10H,3-9H2,1-2H3
InChIKeyQMBKTWOYGFXQGB-UHFFFAOYSA-N
MW244.76 g/mol
LogP4.20
Rot. Bonds8

About hexyl 4-chloro-2-ethylpenta-2,4-dienoate

hexyl 4-chloro-2-ethylpenta-2,4-dienoate (PubChem CID 57232014) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is hexyl 4-chloro-2-ethylpenta-2,4-dienoate.

Molecular Properties

Compound Namehexyl 4-chloro-2-ethylpenta-2,4-dienoate
PubChem CID57232014
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Namehexyl 4-chloro-2-ethylpenta-2,4-dienoate
SMILESC=C(Cl)C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C13H21ClO2/c1-4-6-7-8-9-16-13(15)12(5-2)10-11(3)14/h10H,3-9H2,1-2H3
InChIKeyQMBKTWOYGFXQGB-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexyl 2-methylpent-2-enoate
CID 54534089
Ethyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 85647805
octa-1,7-dien-3-yl (2Z,4E)-2-ethylidenehepta-4,6-dienoate
CID 132183942
Hexyl 2-ethyl-4-fluorobut-2-enoate
CID 174857930
ethyl (2E,4E)-2-ethylhexa-2,4-dienoate
CID 6385310
Starbld0042382
CID 12489489
Ethyl ethylhexyl acrylate
CID 18331959
ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate
CID 73293873
Di-n-butyl n-butyl acrylate
CID 87448426
methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate
CID 134982623
methyl (3Z,4Z)-3,4-bis(2-methoxyethylidene)cyclopentene-1-carboxylate
CID 135028071
1-Fluorohexyl 2-methylpent-2-enoate
CID 173598848

Frequently Asked Questions

What is the IUPAC name of hexyl 4-chloro-2-ethylpenta-2,4-dienoate?
The IUPAC name of hexyl 4-chloro-2-ethylpenta-2,4-dienoate (CID 57232014) is hexyl 4-chloro-2-ethylpenta-2,4-dienoate.
What is the SMILES notation for hexyl 4-chloro-2-ethylpenta-2,4-dienoate?
The canonical SMILES for hexyl 4-chloro-2-ethylpenta-2,4-dienoate is C=C(Cl)C=C(CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 4-chloro-2-ethylpenta-2,4-dienoate?
The InChIKey is QMBKTWOYGFXQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-4-6-7-8-9-16-13(15)12(5-2)10-11(3)14/h10H,3-9H2,1-2H3.
What are the key properties of hexyl 4-chloro-2-ethylpenta-2,4-dienoate?
hexyl 4-chloro-2-ethylpenta-2,4-dienoate has a molecular weight of 244.76 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-chloro-2-ethylpenta-2,4-dienoate is sourced from PubChem (CID 57232014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).