methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate

C16H21ClO2 — CID 138965992

IUPACmethyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate
SMILESCCC/C(Cl)=C(\CCC)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H21ClO2/c1-4-7-14(15(17)8-5-2)12-9-6-10-13(11-12)16(18)19-3/h6,9-11H,4-5,7-8H2,1-3H3/b15-14-
InChIKeyGHBIDEQJIWQLNJ-PFONDFGASA-N
MW280.80 g/mol
LogP5.02
Rot. Bonds6

About methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate

methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate (PubChem CID 138965992) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate
PubChem CID138965992
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate
SMILESCCC/C(Cl)=C(\CCC)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H21ClO2/c1-4-7-14(15(17)8-5-2)12-9-6-10-13(11-12)16(18)19-3/h6,9-11H,4-5,7-8H2,1-3H3/b15-14-
InChIKeyGHBIDEQJIWQLNJ-PFONDFGASA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.80
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(butanoylcarbamoyl)benzoate
CID 70445624
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-[[4-(butanoylamino)phenyl]carbamoyl]benzoate
CID 17202591
methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate
CID 87739837
methyl 3-propylbenzoate
CID 12861009
methyl 3-acetylbenzoate
CID 15094405
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate
CID 97191717
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate?
The IUPAC name of methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate (CID 138965992) is methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate?
The canonical SMILES for methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate is CCC/C(Cl)=C(\CCC)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate?
The InChIKey is GHBIDEQJIWQLNJ-PFONDFGASA-N. The full InChI is InChI=1S/C16H21ClO2/c1-4-7-14(15(17)8-5-2)12-9-6-10-13(11-12)16(18)19-3/h6,9-11H,4-5,7-8H2,1-3H3/b15-14-.
What are the key properties of methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate?
methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate has a molecular weight of 280.80 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-5-chlorooct-4-en-4-yl]benzoate is sourced from PubChem (CID 138965992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).