2-tert-butylheptyl formate

C12H24O2 — CID 174596162

IUPAC2-tert-butylheptyl formate
SMILESCCCCCC(COC=O)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-5-6-7-8-11(9-14-10-13)12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyOPXHBKSSHNSVEZ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds7

About 2-tert-butylheptyl formate

2-tert-butylheptyl formate (PubChem CID 174596162) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2-tert-butylheptyl formate.

Molecular Properties

Compound Name2-tert-butylheptyl formate
PubChem CID174596162
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2-tert-butylheptyl formate
SMILESCCCCCC(COC=O)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-5-6-7-8-11(9-14-10-13)12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyOPXHBKSSHNSVEZ-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-tert-butylundecane
CID 90714582
2-methyldecyl formate
CID 174806813
9-tert-butylhenicosane
CID 150708915
9-tert-butyl-14-octyldocosane
CID 166495626
formyloxymethyl 2-pentylheptanoate
CID 166690820
azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene
CID 175292627
3-ethyl-2,2-dimethylheptane
CID 20686447
4-tert-butyldecane-1-thiol
CID 88900785
ethyl formate;heptane
CID 159019275
2-(2-tert-butyloctyl)propanedioic acid
CID 139415560
11-hydroxyheptadecyl formate
CID 135177819
9-tert-butylheptadecane;9-tert-butylnonadecane;5-tert-butylnonane;7-tert-butylpentadecane;7-tert-butyltridecane;5-tert-butylundecane;6-tert-butylundecane;9-(2,2-dimethylpropyl)nonadecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;methane
CID 165097427

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylheptyl formate?
The IUPAC name of 2-tert-butylheptyl formate (CID 174596162) is 2-tert-butylheptyl formate.
What is the SMILES notation for 2-tert-butylheptyl formate?
The canonical SMILES for 2-tert-butylheptyl formate is CCCCCC(COC=O)C(C)(C)C.
What is the InChIKey of 2-tert-butylheptyl formate?
The InChIKey is OPXHBKSSHNSVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-5-6-7-8-11(9-14-10-13)12(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-tert-butylheptyl formate?
2-tert-butylheptyl formate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylheptyl formate is sourced from PubChem (CID 174596162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).