1-propan-2-yl-4-(triethoxymethyl)cyclohexane

C16H32O3 — CID 65400961

IUPAC1-propan-2-yl-4-(triethoxymethyl)cyclohexane
SMILESCCOC(OCC)(OCC)C1CCC(C(C)C)CC1
InChIInChI=1S/C16H32O3/c1-6-17-16(18-7-2,19-8-3)15-11-9-14(10-12-15)13(4)5/h13-15H,6-12H2,1-5H3
InChIKeyWHNGFHISBNOHPE-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.21
Rot. Bonds8

About 1-propan-2-yl-4-(triethoxymethyl)cyclohexane

1-propan-2-yl-4-(triethoxymethyl)cyclohexane (PubChem CID 65400961) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 1-propan-2-yl-4-(triethoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-propan-2-yl-4-(triethoxymethyl)cyclohexane
PubChem CID65400961
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name1-propan-2-yl-4-(triethoxymethyl)cyclohexane
SMILESCCOC(OCC)(OCC)C1CCC(C(C)C)CC1
InChIInChI=1S/C16H32O3/c1-6-17-16(18-7-2,19-8-3)15-11-9-14(10-12-15)13(4)5/h13-15H,6-12H2,1-5H3
InChIKeyWHNGFHISBNOHPE-UHFFFAOYSA-N
XLogP4.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(triethoxymethyl)cyclohexane?
The IUPAC name of 1-propan-2-yl-4-(triethoxymethyl)cyclohexane (CID 65400961) is 1-propan-2-yl-4-(triethoxymethyl)cyclohexane.
What is the SMILES notation for 1-propan-2-yl-4-(triethoxymethyl)cyclohexane?
The canonical SMILES for 1-propan-2-yl-4-(triethoxymethyl)cyclohexane is CCOC(OCC)(OCC)C1CCC(C(C)C)CC1.
What is the InChIKey of 1-propan-2-yl-4-(triethoxymethyl)cyclohexane?
The InChIKey is WHNGFHISBNOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-6-17-16(18-7-2,19-8-3)15-11-9-14(10-12-15)13(4)5/h13-15H,6-12H2,1-5H3.
What are the key properties of 1-propan-2-yl-4-(triethoxymethyl)cyclohexane?
1-propan-2-yl-4-(triethoxymethyl)cyclohexane has a molecular weight of 272.43 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(triethoxymethyl)cyclohexane is sourced from PubChem (CID 65400961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).