ethyl 9,10-dimethylhexadecanoate

C20H40O2 — CID 71392798

IUPACethyl 9,10-dimethylhexadecanoate
SMILESCCCCCCC(C)C(C)CCCCCCCC(=O)OCC
InChIInChI=1S/C20H40O2/c1-5-7-8-12-15-18(3)19(4)16-13-10-9-11-14-17-20(21)22-6-2/h18-19H,5-17H2,1-4H3
InChIKeyKYQDGQIQQLDURJ-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.52
Rot. Bonds15

About ethyl 9,10-dimethylhexadecanoate

ethyl 9,10-dimethylhexadecanoate (PubChem CID 71392798) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is ethyl 9,10-dimethylhexadecanoate.

Molecular Properties

Compound Nameethyl 9,10-dimethylhexadecanoate
PubChem CID71392798
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Nameethyl 9,10-dimethylhexadecanoate
SMILESCCCCCCC(C)C(C)CCCCCCCC(=O)OCC
InChIInChI=1S/C20H40O2/c1-5-7-8-12-15-18(3)19(4)16-13-10-9-11-14-17-20(21)22-6-2/h18-19H,5-17H2,1-4H3
InChIKeyKYQDGQIQQLDURJ-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.52
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 6-pentylpentadecanoate
CID 86165388
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 4,5-dimethylnonanoate
CID 91431397
ethyl decanoate;methanol
CID 161391102
diethyl 2-methyltridecanedioate
CID 87116359
diethyl 2-methylicosanedioate
CID 87117877
ethyl 17-methyloctadecanoate
CID 122524767

Frequently Asked Questions

What is the IUPAC name of ethyl 9,10-dimethylhexadecanoate?
The IUPAC name of ethyl 9,10-dimethylhexadecanoate (CID 71392798) is ethyl 9,10-dimethylhexadecanoate.
What is the SMILES notation for ethyl 9,10-dimethylhexadecanoate?
The canonical SMILES for ethyl 9,10-dimethylhexadecanoate is CCCCCCC(C)C(C)CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 9,10-dimethylhexadecanoate?
The InChIKey is KYQDGQIQQLDURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-5-7-8-12-15-18(3)19(4)16-13-10-9-11-14-17-20(21)22-6-2/h18-19H,5-17H2,1-4H3.
What are the key properties of ethyl 9,10-dimethylhexadecanoate?
ethyl 9,10-dimethylhexadecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,10-dimethylhexadecanoate is sourced from PubChem (CID 71392798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).