undecyl 2-heptyltridecanoate

C31H62O2 — CID 174740301

IUPACundecyl 2-heptyltridecanoate
SMILESCCCCCCCCCCCOC(=O)C(CCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C31H62O2/c1-4-7-10-13-15-17-19-22-25-28-30(27-24-21-12-9-6-3)31(32)33-29-26-23-20-18-16-14-11-8-5-2/h30H,4-29H2,1-3H3
InChIKeyWFFURHOUDPYMQF-UHFFFAOYSA-N
MW466.84 g/mol
LogP10.96
Rot. Bonds27

About undecyl 2-heptyltridecanoate

undecyl 2-heptyltridecanoate (PubChem CID 174740301) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is undecyl 2-heptyltridecanoate.

Molecular Properties

Compound Nameundecyl 2-heptyltridecanoate
PubChem CID174740301
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Nameundecyl 2-heptyltridecanoate
SMILESCCCCCCCCCCCOC(=O)C(CCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C31H62O2/c1-4-7-10-13-15-17-19-22-25-28-30(27-24-21-12-9-6-3)31(32)33-29-26-23-20-18-16-14-11-8-5-2/h30H,4-29H2,1-3H3
InChIKeyWFFURHOUDPYMQF-UHFFFAOYSA-N
XLogP10.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.96
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

tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
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
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
6-aminohexyl 2-hexyloctanoate
CID 176644793

Frequently Asked Questions

What is the IUPAC name of undecyl 2-heptyltridecanoate?
The IUPAC name of undecyl 2-heptyltridecanoate (CID 174740301) is undecyl 2-heptyltridecanoate.
What is the SMILES notation for undecyl 2-heptyltridecanoate?
The canonical SMILES for undecyl 2-heptyltridecanoate is CCCCCCCCCCCOC(=O)C(CCCCCCC)CCCCCCCCCCC.
What is the InChIKey of undecyl 2-heptyltridecanoate?
The InChIKey is WFFURHOUDPYMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-4-7-10-13-15-17-19-22-25-28-30(27-24-21-12-9-6-3)31(32)33-29-26-23-20-18-16-14-11-8-5-2/h30H,4-29H2,1-3H3.
What are the key properties of undecyl 2-heptyltridecanoate?
undecyl 2-heptyltridecanoate has a molecular weight of 466.84 g/mol, XLogP of 10.96, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-heptyltridecanoate is sourced from PubChem (CID 174740301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).