butyl 6-methylheptanoate

C12H24O2 — CID 53249766

IUPACbutyl 6-methylheptanoate
SMILESCCCCOC(=O)CCCCC(C)C
InChIInChI=1S/C12H24O2/c1-4-5-10-14-12(13)9-7-6-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeySZZALKHHJLTNEF-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.55
Rot. Bonds8

About butyl 6-methylheptanoate

butyl 6-methylheptanoate (PubChem CID 53249766) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is butyl 6-methylheptanoate.

Molecular Properties

Compound Namebutyl 6-methylheptanoate
PubChem CID53249766
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Namebutyl 6-methylheptanoate
SMILESCCCCOC(=O)CCCCC(C)C
InChIInChI=1S/C12H24O2/c1-4-5-10-14-12(13)9-7-6-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeySZZALKHHJLTNEF-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.55
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

Ethyl Dodecanoate
CID 7800
Ethyl Heptanoate
CID 7797
Hexyl Octanoate
CID 14228
Ethyl cyclohexanoate
CID 18686
Ethyl octanoate
CID 7799
Ethyl Nonanoate
CID 31251
Ethyl caprate
CID 8048
Butyl heptanoate
CID 21596
Isobutyl hexanoate
CID 7775
3-Methylbutyl octanoate
CID 16255
Isoamyl hexanoate
CID 16617
Isoamyl decanoate
CID 75320

Frequently Asked Questions

What is the IUPAC name of butyl 6-methylheptanoate?
The IUPAC name of butyl 6-methylheptanoate (CID 53249766) is butyl 6-methylheptanoate.
What is the SMILES notation for butyl 6-methylheptanoate?
The canonical SMILES for butyl 6-methylheptanoate is CCCCOC(=O)CCCCC(C)C.
What is the InChIKey of butyl 6-methylheptanoate?
The InChIKey is SZZALKHHJLTNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-5-10-14-12(13)9-7-6-8-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of butyl 6-methylheptanoate?
butyl 6-methylheptanoate has a molecular weight of 200.32 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-methylheptanoate is sourced from PubChem (CID 53249766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).