16-methylheptadecyl (2S)-2-hexyldecanoate

C34H68O2 — CID 99121761

IUPAC16-methylheptadecyl (2S)-2-hexyldecanoate
SMILESCCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H68O2/c1-5-7-9-11-22-26-30-33(29-25-10-8-6-2)34(35)36-31-27-23-20-18-16-14-12-13-15-17-19-21-24-28-32(3)4/h32-33H,5-31H2,1-4H3/t33-/m0/s1
InChIKeyXXJNFNBURBMYRL-XIFFEERXSA-N
MW508.92 g/mol
LogP11.98
Rot. Bonds29

About 16-methylheptadecyl (2S)-2-hexyldecanoate

16-methylheptadecyl (2S)-2-hexyldecanoate (PubChem CID 99121761) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is 16-methylheptadecyl (2S)-2-hexyldecanoate.

Molecular Properties

Compound Name16-methylheptadecyl (2S)-2-hexyldecanoate
PubChem CID99121761
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Name16-methylheptadecyl (2S)-2-hexyldecanoate
SMILESCCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H68O2/c1-5-7-9-11-22-26-30-33(29-25-10-8-6-2)34(35)36-31-27-23-20-18-16-14-12-13-15-17-19-21-24-28-32(3)4/h32-33H,5-31H2,1-4H3/t33-/m0/s1
InChIKeyXXJNFNBURBMYRL-XIFFEERXSA-N
XLogP11.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 16-methylheptadecyl (2S)-2-hexyldecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
octyl 2-butyldocosanoate
CID 174740469
germane;pentyl 2-pentylheptanoate
CID 173457558
tetradecyl 2-butylhexanoate
CID 91318887
butyl 2-butyldocosanoate
CID 175080024

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl (2S)-2-hexyldecanoate?
The IUPAC name of 16-methylheptadecyl (2S)-2-hexyldecanoate (CID 99121761) is 16-methylheptadecyl (2S)-2-hexyldecanoate.
What is the SMILES notation for 16-methylheptadecyl (2S)-2-hexyldecanoate?
The canonical SMILES for 16-methylheptadecyl (2S)-2-hexyldecanoate is CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl (2S)-2-hexyldecanoate?
The InChIKey is XXJNFNBURBMYRL-XIFFEERXSA-N. The full InChI is InChI=1S/C34H68O2/c1-5-7-9-11-22-26-30-33(29-25-10-8-6-2)34(35)36-31-27-23-20-18-16-14-12-13-15-17-19-21-24-28-32(3)4/h32-33H,5-31H2,1-4H3/t33-/m0/s1.
What are the key properties of 16-methylheptadecyl (2S)-2-hexyldecanoate?
16-methylheptadecyl (2S)-2-hexyldecanoate has a molecular weight of 508.92 g/mol, XLogP of 11.98, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl (2S)-2-hexyldecanoate is sourced from PubChem (CID 99121761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).