[9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate

C19H30O5 — CID 130420576

IUPAC[9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC2(CCC1O)COC(C1CCCC(C)C1)OC2
InChIInChI=1S/C19H30O5/c1-3-17(21)24-16-10-19(8-7-15(16)20)11-22-18(23-12-19)14-6-4-5-13(2)9-14/h3,13-16,18,20H,1,4-12H2,2H3
InChIKeyAPQRSJCIYDHWTN-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.81
Rot. Bonds3

About [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate

[9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate (PubChem CID 130420576) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate.

Molecular Properties

Compound Name[9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate
PubChem CID130420576
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC2(CCC1O)COC(C1CCCC(C)C1)OC2
InChIInChI=1S/C19H30O5/c1-3-17(21)24-16-10-19(8-7-15(16)20)11-22-18(23-12-19)14-6-4-5-13(2)9-14/h3,13-16,18,20H,1,4-12H2,2H3
InChIKeyAPQRSJCIYDHWTN-UHFFFAOYSA-N
XLogP2.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate?
The IUPAC name of [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate (CID 130420576) is [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate.
What is the SMILES notation for [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate?
The canonical SMILES for [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate is C=CC(=O)OC1CC2(CCC1O)COC(C1CCCC(C)C1)OC2.
What is the InChIKey of [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate?
The InChIKey is APQRSJCIYDHWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-3-17(21)24-16-10-19(8-7-15(16)20)11-22-18(23-12-19)14-6-4-5-13(2)9-14/h3,13-16,18,20H,1,4-12H2,2H3.
What are the key properties of [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate?
[9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate has a molecular weight of 338.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-3-(3-methylcyclohexyl)-2,4-dioxaspiro[5.5]undecan-10-yl] prop-2-enoate is sourced from PubChem (CID 130420576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).