2,2,6,6-tetramethylheptan-4-yl formate

C12H24O2 — CID 174760926

IUPAC2,2,6,6-tetramethylheptan-4-yl formate
SMILESCC(C)(C)CC(CC(C)(C)C)OC=O
InChIInChI=1S/C12H24O2/c1-11(2,3)7-10(14-9-13)8-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyVCLWVVMPZZTRIV-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds4

About 2,2,6,6-tetramethylheptan-4-yl formate

2,2,6,6-tetramethylheptan-4-yl formate (PubChem CID 174760926) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2,2,6,6-tetramethylheptan-4-yl formate.

Molecular Properties

Compound Name2,2,6,6-tetramethylheptan-4-yl formate
PubChem CID174760926
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2,2,6,6-tetramethylheptan-4-yl formate
SMILESCC(C)(C)CC(CC(C)(C)C)OC=O
InChIInChI=1S/C12H24O2/c1-11(2,3)7-10(14-9-13)8-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyVCLWVVMPZZTRIV-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,6,6-tetramethylheptan-4-yl formate 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

2-formyloxy-4,4-dimethylpentanoic acid
CID 167420755
5,7-diformyloxynonan-3-yl formate
CID 118296602
CID 23027937
CID 23027937
4-ethyl-2,2-dimethylhexane;peroxyformic acid
CID 175131115
2-methoxy-4,4-dimethylpentanal
CID 58639918
(1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane
CID 144690616
(5,5-dimethyl-1,3-dioxohexan-2-yl) formate
CID 57155660
(2R)-2-amino-4,4-dimethylpentanal
CID 90948375
hexatriacontan-18-yl formate
CID 144696165
(3-acetyloxy-2-formyloxypropyl) acetate
CID 23568328
octadecan-8-yl formate
CID 171797323
4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-1-prop-2-enoxypentane
CID 166766261

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethylheptan-4-yl formate?
The IUPAC name of 2,2,6,6-tetramethylheptan-4-yl formate (CID 174760926) is 2,2,6,6-tetramethylheptan-4-yl formate.
What is the SMILES notation for 2,2,6,6-tetramethylheptan-4-yl formate?
The canonical SMILES for 2,2,6,6-tetramethylheptan-4-yl formate is CC(C)(C)CC(CC(C)(C)C)OC=O.
What is the InChIKey of 2,2,6,6-tetramethylheptan-4-yl formate?
The InChIKey is VCLWVVMPZZTRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-11(2,3)7-10(14-9-13)8-12(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of 2,2,6,6-tetramethylheptan-4-yl formate?
2,2,6,6-tetramethylheptan-4-yl formate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylheptan-4-yl formate is sourced from PubChem (CID 174760926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).