1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol

C16H28O3 — CID 155166911

IUPAC1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol
SMILESCC(CC1=CCC(CC(C)(C)O)CC1)C1OCCO1
InChIInChI=1S/C16H28O3/c1-12(15-18-8-9-19-15)10-13-4-6-14(7-5-13)11-16(2,3)17/h4,12,14-15,17H,5-11H2,1-3H3
InChIKeyORXFVWNCKUURML-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.27
Rot. Bonds5

About 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol

1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol (PubChem CID 155166911) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol
PubChem CID155166911
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol
SMILESCC(CC1=CCC(CC(C)(C)O)CC1)C1OCCO1
InChIInChI=1S/C16H28O3/c1-12(15-18-8-9-19-15)10-13-4-6-14(7-5-13)11-16(2,3)17/h4,12,14-15,17H,5-11H2,1-3H3
InChIKeyORXFVWNCKUURML-UHFFFAOYSA-N
XLogP3.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol (CID 155166911) is 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol is CC(CC1=CCC(CC(C)(C)O)CC1)C1OCCO1.
What is the InChIKey of 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol?
The InChIKey is ORXFVWNCKUURML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-12(15-18-8-9-19-15)10-13-4-6-14(7-5-13)11-16(2,3)17/h4,12,14-15,17H,5-11H2,1-3H3.
What are the key properties of 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol?
1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol has a molecular weight of 268.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 155166911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).