2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid

C19H32O4 — CID 150563699

IUPAC2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCCOC(=O)C1C=CCCC1C(=O)O
InChIInChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h11,14,16-17H,2-10,12-13,15H2,1H3,(H,20,21)
InChIKeyIKJPFDMXESMDTO-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.73
Rot. Bonds12

About 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid

2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 150563699) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID150563699
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCCOC(=O)C1C=CCCC1C(=O)O
InChIInChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h11,14,16-17H,2-10,12-13,15H2,1H3,(H,20,21)
InChIKeyIKJPFDMXESMDTO-UHFFFAOYSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid
CID 174531914

Frequently Asked Questions

What is the IUPAC name of 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 150563699) is 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCCCCCCCCCOC(=O)C1C=CCCC1C(=O)O.
What is the InChIKey of 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is IKJPFDMXESMDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h11,14,16-17H,2-10,12-13,15H2,1H3,(H,20,21).
What are the key properties of 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid?
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 324.46 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 150563699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).