tert-butyl heptanoate;dimethylphosphane

C13H29O2P — CID 175245603

IUPACtert-butyl heptanoate;dimethylphosphane
SMILESCCCCCCC(=O)OC(C)(C)C.CPC
InChIInChI=1S/C11H22O2.C2H7P/c1-5-6-7-8-9-10(12)13-11(2,3)4;1-3-2/h5-9H2,1-4H3;3H,1-2H3
InChIKeyIZBKLQFRAPZGNW-UHFFFAOYSA-N
MW248.35 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl heptanoate;dimethylphosphane

tert-butyl heptanoate;dimethylphosphane (PubChem CID 175245603) has the molecular formula C13H29O2P and a molecular weight of 248.35 g/mol. Its IUPAC name is tert-butyl heptanoate;dimethylphosphane.

Molecular Properties

Compound Nametert-butyl heptanoate;dimethylphosphane
PubChem CID175245603
Molecular FormulaC13H29O2P
Molecular Weight248.35 g/mol
Exact Mass248.19
IUPAC Nametert-butyl heptanoate;dimethylphosphane
SMILESCCCCCCC(=O)OC(C)(C)C.CPC
InChIInChI=1S/C11H22O2.C2H7P/c1-5-6-7-8-9-10(12)13-11(2,3)4;1-3-2/h5-9H2,1-4H3;3H,1-2H3
InChIKeyIZBKLQFRAPZGNW-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl heptanoate;dimethylphosphane 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

tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl pentanoate;hydrazine
CID 174371267
ditert-butyl pentanedioate
CID 3016405
2-fluoropropan-2-yl hexadecanoate
CID 175252629

Frequently Asked Questions

What is the IUPAC name of tert-butyl heptanoate;dimethylphosphane?
The IUPAC name of tert-butyl heptanoate;dimethylphosphane (CID 175245603) is tert-butyl heptanoate;dimethylphosphane.
What is the SMILES notation for tert-butyl heptanoate;dimethylphosphane?
The canonical SMILES for tert-butyl heptanoate;dimethylphosphane is CCCCCCC(=O)OC(C)(C)C.CPC.
What is the InChIKey of tert-butyl heptanoate;dimethylphosphane?
The InChIKey is IZBKLQFRAPZGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C2H7P/c1-5-6-7-8-9-10(12)13-11(2,3)4;1-3-2/h5-9H2,1-4H3;3H,1-2H3.
What are the key properties of tert-butyl heptanoate;dimethylphosphane?
tert-butyl heptanoate;dimethylphosphane has a molecular weight of 248.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl heptanoate;dimethylphosphane is sourced from PubChem (CID 175245603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).