2,7-dimethyloctyl butanoate

C14H28O2 — CID 3024201

IUPAC2,7-dimethyloctyl butanoate
SMILESCCCC(=O)OCC(C)CCCCC(C)C
InChIInChI=1S/C14H28O2/c1-5-8-14(15)16-11-13(4)10-7-6-9-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyIACQBEPHJZDBPN-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds9

About 2,7-dimethyloctyl butanoate

2,7-dimethyloctyl butanoate (PubChem CID 3024201) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2,7-dimethyloctyl butanoate.

Molecular Properties

Compound Name2,7-dimethyloctyl butanoate
PubChem CID3024201
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2,7-dimethyloctyl butanoate
SMILESCCCC(=O)OCC(C)CCCCC(C)C
InChIInChI=1S/C14H28O2/c1-5-8-14(15)16-11-13(4)10-7-6-9-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyIACQBEPHJZDBPN-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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

bis(2-methylnonyl) butanedioate
CID 87342717
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
2-methylundecyl undecanoate
CID 71429255
bis(2-methylpentyl) heptanedioate
CID 91718408
(5-methyl-2-propylhexyl) 16-methylheptadecanoate
CID 152598986
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 16-methylheptadecanoate
CID 131800206
[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate
CID 131799750
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
CID 131800259
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800368

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloctyl butanoate?
The IUPAC name of 2,7-dimethyloctyl butanoate (CID 3024201) is 2,7-dimethyloctyl butanoate.
What is the SMILES notation for 2,7-dimethyloctyl butanoate?
The canonical SMILES for 2,7-dimethyloctyl butanoate is CCCC(=O)OCC(C)CCCCC(C)C.
What is the InChIKey of 2,7-dimethyloctyl butanoate?
The InChIKey is IACQBEPHJZDBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-8-14(15)16-11-13(4)10-7-6-9-12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 2,7-dimethyloctyl butanoate?
2,7-dimethyloctyl butanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloctyl butanoate is sourced from PubChem (CID 3024201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).