(3-acetyl-5-methylheptan-2-yl) formate

C11H20O3 — CID 121474626

IUPAC(3-acetyl-5-methylheptan-2-yl) formate
SMILESCCC(C)CC(C(C)=O)C(C)OC=O
InChIInChI=1S/C11H20O3/c1-5-8(2)6-11(9(3)13)10(4)14-7-12/h7-8,10-11H,5-6H2,1-4H3
InChIKeyBZSSTRBSGJLSNI-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.19
Rot. Bonds7

About (3-acetyl-5-methylheptan-2-yl) formate

(3-acetyl-5-methylheptan-2-yl) formate (PubChem CID 121474626) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3-acetyl-5-methylheptan-2-yl) formate.

Molecular Properties

Compound Name(3-acetyl-5-methylheptan-2-yl) formate
PubChem CID121474626
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3-acetyl-5-methylheptan-2-yl) formate
SMILESCCC(C)CC(C(C)=O)C(C)OC=O
InChIInChI=1S/C11H20O3/c1-5-8(2)6-11(9(3)13)10(4)14-7-12/h7-8,10-11H,5-6H2,1-4H3
InChIKeyBZSSTRBSGJLSNI-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-acetyl-5-methylheptan-2-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

[(2R,4R,6R,8R)-4,6,8-trimethyldecan-2-yl] formate
CID 10988024
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451
[(2S,3S)-2-chloropentan-3-yl] formate
CID 130737322
4-formyloxypentan-2-yl formate
CID 123880614
4-acetyl-2-ethyl-6-methyloctanamide
CID 58825488
5-hydroxy-4,7-dimethylnon-3-en-2-one
CID 123476254
(E)-5-hydroxy-4,7-dimethylnon-3-en-2-one
CID 87291171
(5-hydroxy-3-methylpentan-2-yl) formate
CID 141091894
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
3-hydroxy-2,5-dimethylheptanal
CID 87291844
carbonic acid;3-methylpentane-1,1-diol
CID 87689978
5,7-diformyloxynonan-3-yl formate
CID 118296602

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-5-methylheptan-2-yl) formate?
The IUPAC name of (3-acetyl-5-methylheptan-2-yl) formate (CID 121474626) is (3-acetyl-5-methylheptan-2-yl) formate.
What is the SMILES notation for (3-acetyl-5-methylheptan-2-yl) formate?
The canonical SMILES for (3-acetyl-5-methylheptan-2-yl) formate is CCC(C)CC(C(C)=O)C(C)OC=O.
What is the InChIKey of (3-acetyl-5-methylheptan-2-yl) formate?
The InChIKey is BZSSTRBSGJLSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-8(2)6-11(9(3)13)10(4)14-7-12/h7-8,10-11H,5-6H2,1-4H3.
What are the key properties of (3-acetyl-5-methylheptan-2-yl) formate?
(3-acetyl-5-methylheptan-2-yl) formate has a molecular weight of 200.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-5-methylheptan-2-yl) formate is sourced from PubChem (CID 121474626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).