(6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate

C35H68O2 — CID 178033297

IUPAC(6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(C)(CCCC)CCCCCC1CC1
InChIInChI=1S/C35H68O2/c1-5-8-11-13-14-19-25-33(24-18-12-9-6-2)34(36)37-31-22-16-21-30-35(4,28-10-7-3)29-20-15-17-23-32-26-27-32/h32-33H,5-31H2,1-4H3
InChIKeyQOQXMYNPSLMRDA-UHFFFAOYSA-N
MW520.93 g/mol
LogP11.98
Rot. Bonds28

About (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate

(6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate (PubChem CID 178033297) has the molecular formula C35H68O2 and a molecular weight of 520.93 g/mol. Its IUPAC name is (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate.

Molecular Properties

Compound Name(6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate
PubChem CID178033297
Molecular FormulaC35H68O2
Molecular Weight520.93 g/mol
Exact Mass520.52
IUPAC Name(6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(C)(CCCC)CCCCCC1CC1
InChIInChI=1S/C35H68O2/c1-5-8-11-13-14-19-25-33(24-18-12-9-6-2)34(36)37-31-22-16-21-30-35(4,28-10-7-3)29-20-15-17-23-32-26-27-32/h32-33H,5-31H2,1-4H3
InChIKeyQOQXMYNPSLMRDA-UHFFFAOYSA-N
XLogP11.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.93
LogP ≤ 511.98
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
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

Frequently Asked Questions

What is the IUPAC name of (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate?
The IUPAC name of (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate (CID 178033297) is (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate.
What is the SMILES notation for (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate?
The canonical SMILES for (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(C)(CCCC)CCCCCC1CC1.
What is the InChIKey of (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate?
The InChIKey is QOQXMYNPSLMRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O2/c1-5-8-11-13-14-19-25-33(24-18-12-9-6-2)34(36)37-31-22-16-21-30-35(4,28-10-7-3)29-20-15-17-23-32-26-27-32/h32-33H,5-31H2,1-4H3.
What are the key properties of (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate?
(6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate has a molecular weight of 520.93 g/mol, XLogP of 11.98, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate is sourced from PubChem (CID 178033297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).