undecyl 2-heptyldodecanoate

C30H60O2 — CID 174658610

IUPACundecyl 2-heptyldodecanoate
SMILESCCCCCCCCCCCOC(=O)C(CCCCCCC)CCCCCCCCCC
InChIInChI=1S/C30H60O2/c1-4-7-10-13-15-17-19-22-25-28-32-30(31)29(26-23-20-12-9-6-3)27-24-21-18-16-14-11-8-5-2/h29H,4-28H2,1-3H3
InChIKeyNQJGUSQMYLTBBP-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.57
Rot. Bonds26

About undecyl 2-heptyldodecanoate

undecyl 2-heptyldodecanoate (PubChem CID 174658610) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is undecyl 2-heptyldodecanoate.

Molecular Properties

Compound Nameundecyl 2-heptyldodecanoate
PubChem CID174658610
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Nameundecyl 2-heptyldodecanoate
SMILESCCCCCCCCCCCOC(=O)C(CCCCCCC)CCCCCCCCCC
InChIInChI=1S/C30H60O2/c1-4-7-10-13-15-17-19-22-25-28-32-30(31)29(26-23-20-12-9-6-3)27-24-21-18-16-14-11-8-5-2/h29H,4-28H2,1-3H3
InChIKeyNQJGUSQMYLTBBP-UHFFFAOYSA-N
XLogP10.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.57
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

tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
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-heptyldodecanoate?
The IUPAC name of undecyl 2-heptyldodecanoate (CID 174658610) is undecyl 2-heptyldodecanoate.
What is the SMILES notation for undecyl 2-heptyldodecanoate?
The canonical SMILES for undecyl 2-heptyldodecanoate is CCCCCCCCCCCOC(=O)C(CCCCCCC)CCCCCCCCCC.
What is the InChIKey of undecyl 2-heptyldodecanoate?
The InChIKey is NQJGUSQMYLTBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-4-7-10-13-15-17-19-22-25-28-32-30(31)29(26-23-20-12-9-6-3)27-24-21-18-16-14-11-8-5-2/h29H,4-28H2,1-3H3.
What are the key properties of undecyl 2-heptyldodecanoate?
undecyl 2-heptyldodecanoate has a molecular weight of 452.81 g/mol, XLogP of 10.57, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-heptyldodecanoate is sourced from PubChem (CID 174658610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).