ethyl (E)-7-chloro-3-methylhept-2-enoate

C10H17ClO2 — CID 86619563

IUPACethyl (E)-7-chloro-3-methylhept-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCCCl
InChIInChI=1S/C10H17ClO2/c1-3-13-10(12)8-9(2)6-4-5-7-11/h8H,3-7H2,1-2H3/b9-8+
InChIKeyAQBOXJCPZRJGOU-CMDGGOBGSA-N
MW204.70 g/mol
LogP2.90
Rot. Bonds6

About ethyl (E)-7-chloro-3-methylhept-2-enoate

ethyl (E)-7-chloro-3-methylhept-2-enoate (PubChem CID 86619563) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is ethyl (E)-7-chloro-3-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-chloro-3-methylhept-2-enoate
PubChem CID86619563
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Nameethyl (E)-7-chloro-3-methylhept-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCCCl
InChIInChI=1S/C10H17ClO2/c1-3-13-10(12)8-9(2)6-4-5-7-11/h8H,3-7H2,1-2H3/b9-8+
InChIKeyAQBOXJCPZRJGOU-CMDGGOBGSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-ethyl-7-methyl-2,6-octadienoate
CID 6365588
6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
(Z)-Ethyl 3-methylhept-2-enoate
CID 12195016
6-Chloro-trans-2-hexenoic acid ethyl ester
CID 13591811
ethyl (Z)-7-chloro-3-fluorohept-2-enoate
CID 138979950
Ethyl 3-methylhept-2-enoate
CID 12195017
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
Ethyl 3-ethylhex-2-enoate
CID 91471534
ethyl (E)-6-chloro-3-fluorohex-2-enoate
CID 139673731
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-chloro-3-methylhept-2-enoate?
The IUPAC name of ethyl (E)-7-chloro-3-methylhept-2-enoate (CID 86619563) is ethyl (E)-7-chloro-3-methylhept-2-enoate.
What is the SMILES notation for ethyl (E)-7-chloro-3-methylhept-2-enoate?
The canonical SMILES for ethyl (E)-7-chloro-3-methylhept-2-enoate is CCOC(=O)/C=C(\C)CCCCCl.
What is the InChIKey of ethyl (E)-7-chloro-3-methylhept-2-enoate?
The InChIKey is AQBOXJCPZRJGOU-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-3-13-10(12)8-9(2)6-4-5-7-11/h8H,3-7H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-7-chloro-3-methylhept-2-enoate?
ethyl (E)-7-chloro-3-methylhept-2-enoate has a molecular weight of 204.70 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-chloro-3-methylhept-2-enoate is sourced from PubChem (CID 86619563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).