ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate

C22H40O2 — CID 101448542

IUPACethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate
SMILESCCCCCCC/C=C(/C1CCCCC1)C(CCC)C(=O)OCC
InChIInChI=1S/C22H40O2/c1-4-7-8-9-10-14-18-20(19-16-12-11-13-17-19)21(15-5-2)22(23)24-6-3/h18-19,21H,4-17H2,1-3H3/b20-18-
InChIKeyGYMTUBXPWWAQHW-ZZEZOPTASA-N
MW336.56 g/mol
LogP6.83
Rot. Bonds12

About ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate

ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate (PubChem CID 101448542) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate
PubChem CID101448542
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Nameethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate
SMILESCCCCCCC/C=C(/C1CCCCC1)C(CCC)C(=O)OCC
InChIInChI=1S/C22H40O2/c1-4-7-8-9-10-14-18-20(19-16-12-11-13-17-19)21(15-5-2)22(23)24-6-3/h18-19,21H,4-17H2,1-3H3/b20-18-
InChIKeyGYMTUBXPWWAQHW-ZZEZOPTASA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate?
The IUPAC name of ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate (CID 101448542) is ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate.
What is the SMILES notation for ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate?
The canonical SMILES for ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate is CCCCCCC/C=C(/C1CCCCC1)C(CCC)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate?
The InChIKey is GYMTUBXPWWAQHW-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H40O2/c1-4-7-8-9-10-14-18-20(19-16-12-11-13-17-19)21(15-5-2)22(23)24-6-3/h18-19,21H,4-17H2,1-3H3/b20-18-.
What are the key properties of ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate?
ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate has a molecular weight of 336.56 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-cyclohexyl-2-propylundec-3-enoate is sourced from PubChem (CID 101448542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).