6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C15H22O5 — CID 101298122

IUPAC6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)COC(CC)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H22O5/c1-4-13(19-9-10(2)3)20-15(18)12-8-6-5-7-11(12)14(16)17/h5-6,11-13H,2,4,7-9H2,1,3H3,(H,16,17)
InChIKeyNVWGJWARWSPKNR-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.53
Rot. Bonds7

About 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 101298122) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID101298122
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)COC(CC)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H22O5/c1-4-13(19-9-10(2)3)20-15(18)12-8-6-5-7-11(12)14(16)17/h5-6,11-13H,2,4,7-9H2,1,3H3,(H,16,17)
InChIKeyNVWGJWARWSPKNR-UHFFFAOYSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473790
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69470814
6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476193
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 1381148
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-(17-methyloctadecan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473517
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471766
6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69474335
6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476975

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 101298122) is 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is C=C(C)COC(CC)OC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NVWGJWARWSPKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-13(19-9-10(2)3)20-15(18)12-8-6-5-7-11(12)14(16)17/h5-6,11-13H,2,4,7-9H2,1,3H3,(H,16,17).
What are the key properties of 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 101298122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).