6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate

C21H36O4 — CID 126578276

IUPAC6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)C1CCC(CCCCC)CC1
InChIInChI=1S/C21H36O4/c1-3-5-8-11-18-12-14-19(15-13-18)21(23)25-17-10-7-6-9-16-24-20(22)4-2/h4,18-19H,2-3,5-17H2,1H3
InChIKeyJFSGKXFTCBDZFX-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.21
Rot. Bonds13

About 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate

6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate (PubChem CID 126578276) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
PubChem CID126578276
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)C1CCC(CCCCC)CC1
InChIInChI=1S/C21H36O4/c1-3-5-8-11-18-12-14-19(15-13-18)21(23)25-17-10-7-6-9-16-24-20(22)4-2/h4,18-19H,2-3,5-17H2,1H3
InChIKeyJFSGKXFTCBDZFX-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylprop-2-enoyloxy)butyl 4-propylcyclohexane-1-carboxylate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-(4-propylcyclohexyl)cyclohexyl]ethyl 2-methylprop-2-enoate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-propylcyclohexyl]ethyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate;4-prop-2-enoyloxybutyl 4-propylcyclohexane-1-carboxylate;2-[1-(2-prop-2-enoyloxyethyl)-4-(4-propylcyclohexyl)cyclohexyl]ethyl prop-2-enoate;2-[1-(2-prop-2-enoyloxyethyl)-4-propylcyclohexyl]ethyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 162094296
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate (CID 126578276) is 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOC(=O)C1CCC(CCCCC)CC1.
What is the InChIKey of 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate?
The InChIKey is JFSGKXFTCBDZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-5-8-11-18-12-14-19(15-13-18)21(23)25-17-10-7-6-9-16-24-20(22)4-2/h4,18-19H,2-3,5-17H2,1H3.
What are the key properties of 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate?
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 126578276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).