heptyl 2,2-dimethylpentanoate

C14H28O2 — CID 138486216

IUPACheptyl 2,2-dimethylpentanoate
SMILESCCCCCCCOC(=O)C(C)(C)CCC
InChIInChI=1S/C14H28O2/c1-5-7-8-9-10-12-16-13(15)14(3,4)11-6-2/h5-12H2,1-4H3
InChIKeyKNSBRMZEVCUQKB-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.33
Rot. Bonds9

About heptyl 2,2-dimethylpentanoate

heptyl 2,2-dimethylpentanoate (PubChem CID 138486216) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is heptyl 2,2-dimethylpentanoate.

Molecular Properties

Compound Nameheptyl 2,2-dimethylpentanoate
PubChem CID138486216
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Nameheptyl 2,2-dimethylpentanoate
SMILESCCCCCCCOC(=O)C(C)(C)CCC
InChIInChI=1S/C14H28O2/c1-5-7-8-9-10-12-16-13(15)14(3,4)11-6-2/h5-12H2,1-4H3
InChIKeyKNSBRMZEVCUQKB-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2,2-dimethylbutanoate
CID 59651442
propyl 2,2-dimethylhexadecanoate
CID 57107993
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
pentyl 2,2-dimethylbutanoate
CID 59940538
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185

Frequently Asked Questions

What is the IUPAC name of heptyl 2,2-dimethylpentanoate?
The IUPAC name of heptyl 2,2-dimethylpentanoate (CID 138486216) is heptyl 2,2-dimethylpentanoate.
What is the SMILES notation for heptyl 2,2-dimethylpentanoate?
The canonical SMILES for heptyl 2,2-dimethylpentanoate is CCCCCCCOC(=O)C(C)(C)CCC.
What is the InChIKey of heptyl 2,2-dimethylpentanoate?
The InChIKey is KNSBRMZEVCUQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-7-8-9-10-12-16-13(15)14(3,4)11-6-2/h5-12H2,1-4H3.
What are the key properties of heptyl 2,2-dimethylpentanoate?
heptyl 2,2-dimethylpentanoate has a molecular weight of 228.38 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2,2-dimethylpentanoate is sourced from PubChem (CID 138486216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).