hexyl 2-methyldodecanoate

C19H38O2 — CID 174392697

IUPAChexyl 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)OCCCCCC
InChIInChI=1S/C19H38O2/c1-4-6-8-10-11-12-13-14-16-18(3)19(20)21-17-15-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyPLPPEBVNYIHTPS-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.28
Rot. Bonds15

About hexyl 2-methyldodecanoate

hexyl 2-methyldodecanoate (PubChem CID 174392697) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is hexyl 2-methyldodecanoate.

Molecular Properties

Compound Namehexyl 2-methyldodecanoate
PubChem CID174392697
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namehexyl 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)OCCCCCC
InChIInChI=1S/C19H38O2/c1-4-6-8-10-11-12-13-14-16-18(3)19(20)21-17-15-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyPLPPEBVNYIHTPS-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.28
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

dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
5-methylhexyl 2-methylheptanoate
CID 18757740
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
dibutyl 2-methyldodecanedioate
CID 87116818
[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
CID 23526474
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
CID 59149018
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
propyl 2-methylhexanoate
CID 15464658

Frequently Asked Questions

What is the IUPAC name of hexyl 2-methyldodecanoate?
The IUPAC name of hexyl 2-methyldodecanoate (CID 174392697) is hexyl 2-methyldodecanoate.
What is the SMILES notation for hexyl 2-methyldodecanoate?
The canonical SMILES for hexyl 2-methyldodecanoate is CCCCCCCCCCC(C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-methyldodecanoate?
The InChIKey is PLPPEBVNYIHTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-6-8-10-11-12-13-14-16-18(3)19(20)21-17-15-9-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of hexyl 2-methyldodecanoate?
hexyl 2-methyldodecanoate has a molecular weight of 298.51 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methyldodecanoate is sourced from PubChem (CID 174392697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).