azane;3,3-dibutylheptyl undec-10-enoate

C26H53NO2 — CID 87220498

IUPACazane;3,3-dibutylheptyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCCC(CCCC)(CCCC)CCCC.N
InChIInChI=1S/C26H50O2.H3N/c1-5-9-13-14-15-16-17-18-19-25(27)28-24-23-26(20-10-6-2,21-11-7-3)22-12-8-4;/h5H,1,6-24H2,2-4H3;1H3
InChIKeyMLRLFMOZNAANNG-UHFFFAOYSA-N
MW411.72 g/mol
LogP8.95
Rot. Bonds21

About azane;3,3-dibutylheptyl undec-10-enoate

azane;3,3-dibutylheptyl undec-10-enoate (PubChem CID 87220498) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is azane;3,3-dibutylheptyl undec-10-enoate.

Molecular Properties

Compound Nameazane;3,3-dibutylheptyl undec-10-enoate
PubChem CID87220498
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC Nameazane;3,3-dibutylheptyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCCC(CCCC)(CCCC)CCCC.N
InChIInChI=1S/C26H50O2.H3N/c1-5-9-13-14-15-16-17-18-19-25(27)28-24-23-26(20-10-6-2,21-11-7-3)22-12-8-4;/h5H,1,6-24H2,2-4H3;1H3
InChIKeyMLRLFMOZNAANNG-UHFFFAOYSA-N
XLogP8.95
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Heptyl Undecylenate
CID 109641
Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487
9-Octadecenoic acid, 2-ethylhexyl ester, (9E)-
CID 6504747
Fatty acids, C16-18 and C18-unsatd., 2-ethylhexyl esters
CID 117309
Citronellyl oleate
CID 88422390
Citronellyl linoleate
CID 91694865
Isopentyl undec-10-enoate
CID 82455
13-Docosenoic acid, 2-ethylhexyl ester, (Z)-
CID 20833813
3,5,5-Trimethylhexyl oleate
CID 6433027
10-Undecenoic acid, octyl ester
CID 534598
10-Undecenoic acid, 2-methylbutyl ester
CID 106990

Frequently Asked Questions

What is the IUPAC name of azane;3,3-dibutylheptyl undec-10-enoate?
The IUPAC name of azane;3,3-dibutylheptyl undec-10-enoate (CID 87220498) is azane;3,3-dibutylheptyl undec-10-enoate.
What is the SMILES notation for azane;3,3-dibutylheptyl undec-10-enoate?
The canonical SMILES for azane;3,3-dibutylheptyl undec-10-enoate is C=CCCCCCCCCC(=O)OCCC(CCCC)(CCCC)CCCC.N.
What is the InChIKey of azane;3,3-dibutylheptyl undec-10-enoate?
The InChIKey is MLRLFMOZNAANNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2.H3N/c1-5-9-13-14-15-16-17-18-19-25(27)28-24-23-26(20-10-6-2,21-11-7-3)22-12-8-4;/h5H,1,6-24H2,2-4H3;1H3.
What are the key properties of azane;3,3-dibutylheptyl undec-10-enoate?
azane;3,3-dibutylheptyl undec-10-enoate has a molecular weight of 411.72 g/mol, XLogP of 8.95, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3,3-dibutylheptyl undec-10-enoate is sourced from PubChem (CID 87220498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).