4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid

C18H30O4 — CID 174531914

IUPAC4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCCCCCCCCCCOC(=O)C1C=CC(C(=O)O)CC1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-14-22-18(21)16-12-10-15(11-13-16)17(19)20/h10,12,15-16H,2-9,11,13-14H2,1H3,(H,19,20)
InChIKeyUDWKHMJEIIEACL-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.34
Rot. Bonds11

About 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid

4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid (PubChem CID 174531914) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid
PubChem CID174531914
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCCCCCCCCCCOC(=O)C1C=CC(C(=O)O)CC1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-14-22-18(21)16-12-10-15(11-13-16)17(19)20/h10,12,15-16H,2-9,11,13-14H2,1H3,(H,19,20)
InChIKeyUDWKHMJEIIEACL-UHFFFAOYSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.34
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

dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503

Frequently Asked Questions

What is the IUPAC name of 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid (CID 174531914) is 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid is CCCCCCCCCCOC(=O)C1C=CC(C(=O)O)CC1.
What is the InChIKey of 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is UDWKHMJEIIEACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-14-22-18(21)16-12-10-15(11-13-16)17(19)20/h10,12,15-16H,2-9,11,13-14H2,1H3,(H,19,20).
What are the key properties of 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid?
4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 174531914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).