methyl 6-methyl-2-(3-methylbutyl)heptanoate

C14H28O2 — CID 134250687

IUPACmethyl 6-methyl-2-(3-methylbutyl)heptanoate
SMILESCOC(=O)C(CCCC(C)C)CCC(C)C
InChIInChI=1S/C14H28O2/c1-11(2)7-6-8-13(14(15)16-5)10-9-12(3)4/h11-13H,6-10H2,1-5H3
InChIKeyMDFRRBRLPDZXMP-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.04
Rot. Bonds8

About methyl 6-methyl-2-(3-methylbutyl)heptanoate

methyl 6-methyl-2-(3-methylbutyl)heptanoate (PubChem CID 134250687) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is methyl 6-methyl-2-(3-methylbutyl)heptanoate.

Molecular Properties

Compound Namemethyl 6-methyl-2-(3-methylbutyl)heptanoate
PubChem CID134250687
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namemethyl 6-methyl-2-(3-methylbutyl)heptanoate
SMILESCOC(=O)C(CCCC(C)C)CCC(C)C
InChIInChI=1S/C14H28O2/c1-11(2)7-6-8-13(14(15)16-5)10-9-12(3)4/h11-13H,6-10H2,1-5H3
InChIKeyMDFRRBRLPDZXMP-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2,6-dimethylheptanoate
CID 54536148
dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate
CID 129383009
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl 2-undecyltridecanoate
CID 176610383
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 2-propyltetradecanoate
CID 174361538
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
CID 103247206

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-(3-methylbutyl)heptanoate?
The IUPAC name of methyl 6-methyl-2-(3-methylbutyl)heptanoate (CID 134250687) is methyl 6-methyl-2-(3-methylbutyl)heptanoate.
What is the SMILES notation for methyl 6-methyl-2-(3-methylbutyl)heptanoate?
The canonical SMILES for methyl 6-methyl-2-(3-methylbutyl)heptanoate is COC(=O)C(CCCC(C)C)CCC(C)C.
What is the InChIKey of methyl 6-methyl-2-(3-methylbutyl)heptanoate?
The InChIKey is MDFRRBRLPDZXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-11(2)7-6-8-13(14(15)16-5)10-9-12(3)4/h11-13H,6-10H2,1-5H3.
What are the key properties of methyl 6-methyl-2-(3-methylbutyl)heptanoate?
methyl 6-methyl-2-(3-methylbutyl)heptanoate has a molecular weight of 228.38 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-(3-methylbutyl)heptanoate is sourced from PubChem (CID 134250687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).