benzyl 8-(2-chlorophenyl)oct-7-ynoate

C21H21ClO2 — CID 156692819

IUPACbenzyl 8-(2-chlorophenyl)oct-7-ynoate
SMILESO=C(CCCCCC#Cc1ccccc1Cl)OCc1ccccc1
InChIInChI=1S/C21H21ClO2/c22-20-15-10-9-14-19(20)13-7-2-1-3-8-16-21(23)24-17-18-11-5-4-6-12-18/h4-6,9-12,14-15H,1-3,8,16-17H2
InChIKeyPZIGRAHNXXGGPP-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.39
Rot. Bonds7

About benzyl 8-(2-chlorophenyl)oct-7-ynoate

benzyl 8-(2-chlorophenyl)oct-7-ynoate (PubChem CID 156692819) has the molecular formula C21H21ClO2 and a molecular weight of 340.85 g/mol. Its IUPAC name is benzyl 8-(2-chlorophenyl)oct-7-ynoate.

Molecular Properties

Compound Namebenzyl 8-(2-chlorophenyl)oct-7-ynoate
PubChem CID156692819
Molecular FormulaC21H21ClO2
Molecular Weight340.85 g/mol
Exact Mass340.12
IUPAC Namebenzyl 8-(2-chlorophenyl)oct-7-ynoate
SMILESO=C(CCCCCC#Cc1ccccc1Cl)OCc1ccccc1
InChIInChI=1S/C21H21ClO2/c22-20-15-10-9-14-19(20)13-7-2-1-3-8-16-21(23)24-17-18-11-5-4-6-12-18/h4-6,9-12,14-15H,1-3,8,16-17H2
InChIKeyPZIGRAHNXXGGPP-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 131724893
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
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CID 11961623
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
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CID 139715131
benzyl tetradec-3-ynoate
CID 12027074
benzyl 5-aminooxypentanoate
CID 71521535

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(2-chlorophenyl)oct-7-ynoate?
The IUPAC name of benzyl 8-(2-chlorophenyl)oct-7-ynoate (CID 156692819) is benzyl 8-(2-chlorophenyl)oct-7-ynoate.
What is the SMILES notation for benzyl 8-(2-chlorophenyl)oct-7-ynoate?
The canonical SMILES for benzyl 8-(2-chlorophenyl)oct-7-ynoate is O=C(CCCCCC#Cc1ccccc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl 8-(2-chlorophenyl)oct-7-ynoate?
The InChIKey is PZIGRAHNXXGGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO2/c22-20-15-10-9-14-19(20)13-7-2-1-3-8-16-21(23)24-17-18-11-5-4-6-12-18/h4-6,9-12,14-15H,1-3,8,16-17H2.
What are the key properties of benzyl 8-(2-chlorophenyl)oct-7-ynoate?
benzyl 8-(2-chlorophenyl)oct-7-ynoate has a molecular weight of 340.85 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(2-chlorophenyl)oct-7-ynoate is sourced from PubChem (CID 156692819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).