5-methylhexyl 2-methylheptanoate

C15H30O2 — CID 18757740

IUPAC5-methylhexyl 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OCCCCC(C)C
InChIInChI=1S/C15H30O2/c1-5-6-7-11-14(4)15(16)17-12-9-8-10-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyQHNLQUXGQQUYFY-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.57
Rot. Bonds10

About 5-methylhexyl 2-methylheptanoate

5-methylhexyl 2-methylheptanoate (PubChem CID 18757740) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 5-methylhexyl 2-methylheptanoate.

Molecular Properties

Compound Name5-methylhexyl 2-methylheptanoate
PubChem CID18757740
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name5-methylhexyl 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OCCCCC(C)C
InChIInChI=1S/C15H30O2/c1-5-6-7-11-14(4)15(16)17-12-9-8-10-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyQHNLQUXGQQUYFY-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.57
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

hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
bis(6-methylheptyl) 2-methyldodecanedioate
CID 87116058
propyl 2-methylhexanoate
CID 15464658

Frequently Asked Questions

What is the IUPAC name of 5-methylhexyl 2-methylheptanoate?
The IUPAC name of 5-methylhexyl 2-methylheptanoate (CID 18757740) is 5-methylhexyl 2-methylheptanoate.
What is the SMILES notation for 5-methylhexyl 2-methylheptanoate?
The canonical SMILES for 5-methylhexyl 2-methylheptanoate is CCCCCC(C)C(=O)OCCCCC(C)C.
What is the InChIKey of 5-methylhexyl 2-methylheptanoate?
The InChIKey is QHNLQUXGQQUYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-5-6-7-11-14(4)15(16)17-12-9-8-10-13(2)3/h13-14H,5-12H2,1-4H3.
What are the key properties of 5-methylhexyl 2-methylheptanoate?
5-methylhexyl 2-methylheptanoate has a molecular weight of 242.40 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexyl 2-methylheptanoate is sourced from PubChem (CID 18757740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).