heptyl 3,4-dichlorobenzoate

C14H18Cl2O2 — CID 122397829

IUPACheptyl 3,4-dichlorobenzoate
SMILESCCCCCCCOC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2O2/c1-2-3-4-5-6-9-18-14(17)11-7-8-12(15)13(16)10-11/h7-8,10H,2-6,9H2,1H3
InChIKeyGSTWZZNCVPGNGH-UHFFFAOYSA-N
MW289.20 g/mol
LogP5.12
Rot. Bonds7

About heptyl 3,4-dichlorobenzoate

heptyl 3,4-dichlorobenzoate (PubChem CID 122397829) has the molecular formula C14H18Cl2O2 and a molecular weight of 289.20 g/mol. Its IUPAC name is heptyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Nameheptyl 3,4-dichlorobenzoate
PubChem CID122397829
Molecular FormulaC14H18Cl2O2
Molecular Weight289.20 g/mol
Exact Mass288.07
IUPAC Nameheptyl 3,4-dichlorobenzoate
SMILESCCCCCCCOC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2O2/c1-2-3-4-5-6-9-18-14(17)11-7-8-12(15)13(16)10-11/h7-8,10H,2-6,9H2,1H3
InChIKeyGSTWZZNCVPGNGH-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.20
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
octyl 3-chlorobenzoate
CID 527808
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 4-chloro-3-fluorobenzoate
CID 107989502
(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate
CID 19824457
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305

Frequently Asked Questions

What is the IUPAC name of heptyl 3,4-dichlorobenzoate?
The IUPAC name of heptyl 3,4-dichlorobenzoate (CID 122397829) is heptyl 3,4-dichlorobenzoate.
What is the SMILES notation for heptyl 3,4-dichlorobenzoate?
The canonical SMILES for heptyl 3,4-dichlorobenzoate is CCCCCCCOC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of heptyl 3,4-dichlorobenzoate?
The InChIKey is GSTWZZNCVPGNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O2/c1-2-3-4-5-6-9-18-14(17)11-7-8-12(15)13(16)10-11/h7-8,10H,2-6,9H2,1H3.
What are the key properties of heptyl 3,4-dichlorobenzoate?
heptyl 3,4-dichlorobenzoate has a molecular weight of 289.20 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3,4-dichlorobenzoate is sourced from PubChem (CID 122397829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).