cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid

C17H30O4 — CID 155898865

IUPACcis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H30O4/c1-3-4-8-13(2)9-7-12-21-17(20)15-11-6-5-10-14(15)16(18)19/h13-15H,3-12H2,1-2H3,(H,18,19)/t13?,14-,15+/m0/s1
InChIKeyIGGVQTVKZINOGK-NOYMGPGASA-N
MW298.42 g/mol
LogP4.03
Rot. Bonds9

About cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 155898865) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID155898865
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namecis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H30O4/c1-3-4-8-13(2)9-7-12-21-17(20)15-11-6-5-10-14(15)16(18)19/h13-15H,3-12H2,1-2H3,(H,18,19)/t13?,14-,15+/m0/s1
InChIKeyIGGVQTVKZINOGK-NOYMGPGASA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid (CID 155898865) is cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is IGGVQTVKZINOGK-NOYMGPGASA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-8-13(2)9-7-12-21-17(20)15-11-6-5-10-14(15)16(18)19/h13-15H,3-12H2,1-2H3,(H,18,19)/t13?,14-,15+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 298.42 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155898865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).