4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid

C21H35NO3 — CID 70326649

IUPAC4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCC/C=C(\CCC(=O)N(C)C1CCC(C(=O)O)CC1)C1CCCCC1
InChIInChI=1S/C21H35NO3/c1-3-7-16(17-8-5-4-6-9-17)12-15-20(23)22(2)19-13-10-18(11-14-19)21(24)25/h7,17-19H,3-6,8-15H2,1-2H3,(H,24,25)/b16-7+
InChIKeyCDARMSPSTMRZGW-FRKPEAEDSA-N
MW349.52 g/mol
LogP4.79
Rot. Bonds7

About 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid

4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 70326649) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID70326649
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCC/C=C(\CCC(=O)N(C)C1CCC(C(=O)O)CC1)C1CCCCC1
InChIInChI=1S/C21H35NO3/c1-3-7-16(17-8-5-4-6-9-17)12-15-20(23)22(2)19-13-10-18(11-14-19)21(24)25/h7,17-19H,3-6,8-15H2,1-2H3,(H,24,25)/b16-7+
InChIKeyCDARMSPSTMRZGW-FRKPEAEDSA-N
XLogP4.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid (CID 70326649) is 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid is CC/C=C(\CCC(=O)N(C)C1CCC(C(=O)O)CC1)C1CCCCC1.
What is the InChIKey of 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is CDARMSPSTMRZGW-FRKPEAEDSA-N. The full InChI is InChI=1S/C21H35NO3/c1-3-7-16(17-8-5-4-6-9-17)12-15-20(23)22(2)19-13-10-18(11-14-19)21(24)25/h7,17-19H,3-6,8-15H2,1-2H3,(H,24,25)/b16-7+.
What are the key properties of 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid?
4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 349.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-cyclohexylhept-4-enoyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70326649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).