4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid

C24H40O4 — CID 57161782

IUPAC4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid
SMILESC=C(C=C(CCCCCCCCCCCC)C(=O)OC1CCCCC1)C(=O)O
InChIInChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-13-16-21(19-20(2)23(25)26)24(27)28-22-17-14-12-15-18-22/h19,22H,2-18H2,1H3,(H,25,26)
InChIKeyRJFYQHDBXJEWIW-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.74
Rot. Bonds15

About 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid

4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid (PubChem CID 57161782) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid.

Molecular Properties

Compound Name4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid
PubChem CID57161782
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid
SMILESC=C(C=C(CCCCCCCCCCCC)C(=O)OC1CCCCC1)C(=O)O
InChIInChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-13-16-21(19-20(2)23(25)26)24(27)28-22-17-14-12-15-18-22/h19,22H,2-18H2,1H3,(H,25,26)
InChIKeyRJFYQHDBXJEWIW-UHFFFAOYSA-N
XLogP6.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid?
The IUPAC name of 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid (CID 57161782) is 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid.
What is the SMILES notation for 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid?
The canonical SMILES for 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid is C=C(C=C(CCCCCCCCCCCC)C(=O)OC1CCCCC1)C(=O)O.
What is the InChIKey of 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid?
The InChIKey is RJFYQHDBXJEWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-13-16-21(19-20(2)23(25)26)24(27)28-22-17-14-12-15-18-22/h19,22H,2-18H2,1H3,(H,25,26).
What are the key properties of 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid?
4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid has a molecular weight of 392.58 g/mol, XLogP of 6.74, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxycarbonyl-2-methylidenehexadec-3-enoic acid is sourced from PubChem (CID 57161782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).