methyl (Z)-2-chloro-3-methylundec-2-enoate

C13H23ClO2 — CID 87935444

IUPACmethyl (Z)-2-chloro-3-methylundec-2-enoate
SMILESCCCCCCCC/C(C)=C(\Cl)C(=O)OC
InChIInChI=1S/C13H23ClO2/c1-4-5-6-7-8-9-10-11(2)12(14)13(15)16-3/h4-10H2,1-3H3/b12-11-
InChIKeyPHGREDGGUZXJKD-QXMHVHEDSA-N
MW246.78 g/mol
LogP4.42
Rot. Bonds8

About methyl (Z)-2-chloro-3-methylundec-2-enoate

methyl (Z)-2-chloro-3-methylundec-2-enoate (PubChem CID 87935444) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is methyl (Z)-2-chloro-3-methylundec-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-chloro-3-methylundec-2-enoate
PubChem CID87935444
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Namemethyl (Z)-2-chloro-3-methylundec-2-enoate
SMILESCCCCCCCC/C(C)=C(\Cl)C(=O)OC
InChIInChI=1S/C13H23ClO2/c1-4-5-6-7-8-9-10-11(2)12(14)13(15)16-3/h4-10H2,1-3H3/b12-11-
InChIKeyPHGREDGGUZXJKD-QXMHVHEDSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 54.42
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'}

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Related Compounds

methyl 2,3-dimethyltetradec-2-enoate
CID 175495328
azane;methyl 2,3-dimethylhenicos-2-enoate
CID 174823246
methyl 2-ethyl-3-methylnonadec-2-enoate
CID 175468450
methyl acetate;nonanoic acid
CID 159360053
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
methyl 2,3-dioxotetracosanoate
CID 174604559
hexanoic acid;methyl acetate
CID 174922852
8,9-dimethylhexadec-8-ene
CID 140717938
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-chloro-3-methylundec-2-enoate?
The IUPAC name of methyl (Z)-2-chloro-3-methylundec-2-enoate (CID 87935444) is methyl (Z)-2-chloro-3-methylundec-2-enoate.
What is the SMILES notation for methyl (Z)-2-chloro-3-methylundec-2-enoate?
The canonical SMILES for methyl (Z)-2-chloro-3-methylundec-2-enoate is CCCCCCCC/C(C)=C(\Cl)C(=O)OC.
What is the InChIKey of methyl (Z)-2-chloro-3-methylundec-2-enoate?
The InChIKey is PHGREDGGUZXJKD-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-4-5-6-7-8-9-10-11(2)12(14)13(15)16-3/h4-10H2,1-3H3/b12-11-.
What are the key properties of methyl (Z)-2-chloro-3-methylundec-2-enoate?
methyl (Z)-2-chloro-3-methylundec-2-enoate has a molecular weight of 246.78 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-chloro-3-methylundec-2-enoate is sourced from PubChem (CID 87935444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).