ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate

C17H30O3 — CID 70450065

IUPACethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCCC1(O)CCCCC
InChIInChI=1S/C17H30O3/c1-4-7-8-13-17(19)14-10-9-12-16(17,11-5-2)15(18)20-6-3/h5,19H,2,4,6-14H2,1,3H3
InChIKeyMCXQTCGVJPMYRZ-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.00
Rot. Bonds8

About ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate

ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 70450065) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID70450065
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCCC1(O)CCCCC
InChIInChI=1S/C17H30O3/c1-4-7-8-13-17(19)14-10-9-12-16(17,11-5-2)15(18)20-6-3/h5,19H,2,4,6-14H2,1,3H3
InChIKeyMCXQTCGVJPMYRZ-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.00
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

Ethyl 3-ethenyl-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylate
CID 13717348
tert-butyl 2-[(1R,2S,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate
CID 132043097
tert-butyl 2-[(1R,2S,6R)-1-acetyloxy-2-ethenyl-2,6-dimethylcyclohexyl]acetate
CID 132043100
tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate
CID 132043102
Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 11469912
2-(1-Hydroxy-1-cyclohexyl)-10-undecenoic acid
CID 13072547
trans-ethyl (1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)-4-methylidenecyclohexane-1-carboxylate
CID 101847807
Ethyl 6-ethenyl-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate
CID 135012103
ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate
CID 135012301
ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate
CID 135034664
ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 135057177

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate (CID 70450065) is ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OCC)CCCCC1(O)CCCCC.
What is the InChIKey of ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is MCXQTCGVJPMYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-7-8-13-17(19)14-10-9-12-16(17,11-5-2)15(18)20-6-3/h5,19H,2,4,6-14H2,1,3H3.
What are the key properties of ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate?
ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 282.42 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 70450065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).