3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

C14H24O5 — CID 90198157

IUPAC3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESO=C(OCCCC1OCCO1)C1CCC(CO)CC1
InChIInChI=1S/C14H24O5/c15-10-11-3-5-12(6-4-11)14(16)19-7-1-2-13-17-8-9-18-13/h11-13,15H,1-10H2
InChIKeyNRPWAYBAQLBLPT-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.48
Rot. Bonds6

About 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 90198157) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID90198157
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESO=C(OCCCC1OCCO1)C1CCC(CO)CC1
InChIInChI=1S/C14H24O5/c15-10-11-3-5-12(6-4-11)14(16)19-7-1-2-13-17-8-9-18-13/h11-13,15H,1-10H2
InChIKeyNRPWAYBAQLBLPT-UHFFFAOYSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride
CID 90198193
2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 88981070
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70118742
[(2R,3R)-3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 67660691
butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
CID 66827568
3-bromopropyl cyclopentanecarboxylate
CID 10776091
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-methylpentyl cyclopropanecarboxylate
CID 550148
4-formyloxybutyl 4-butylcyclohexane-1-carboxylate
CID 90194300

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate (CID 90198157) is 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate is O=C(OCCCC1OCCO1)C1CCC(CO)CC1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is NRPWAYBAQLBLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c15-10-11-3-5-12(6-4-11)14(16)19-7-1-2-13-17-8-9-18-13/h11-13,15H,1-10H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 90198157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).