cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid

C17H28O6 — CID 155898864

IUPACcis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCC(CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CCCC(=O)O
InChIInChI=1S/C17H28O6/c1-12(6-4-10-15(18)19)7-5-11-23-17(22)14-9-3-2-8-13(14)16(20)21/h12-14H,2-11H2,1H3,(H,18,19)(H,20,21)/t12?,13-,14+/m0/s1
InChIKeyHGYNPCSGHWFMTB-KFTPUPIBSA-N
MW328.41 g/mol
LogP3.09
Rot. Bonds10

About cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid (PubChem CID 155898864) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid
PubChem CID155898864
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namecis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCC(CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CCCC(=O)O
InChIInChI=1S/C17H28O6/c1-12(6-4-10-15(18)19)7-5-11-23-17(22)14-9-3-2-8-13(14)16(20)21/h12-14H,2-11H2,1H3,(H,18,19)(H,20,21)/t12?,13-,14+/m0/s1
InChIKeyHGYNPCSGHWFMTB-KFTPUPIBSA-N
XLogP3.09
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid (CID 155898864) is cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid is CC(CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CCCC(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid?
The InChIKey is HGYNPCSGHWFMTB-KFTPUPIBSA-N. The full InChI is InChI=1S/C17H28O6/c1-12(6-4-10-15(18)19)7-5-11-23-17(22)14-9-3-2-8-13(14)16(20)21/h12-14H,2-11H2,1H3,(H,18,19)(H,20,21)/t12?,13-,14+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 155898864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).