6-hydroxyhexyl 3-decyltridec-2-enoate

C29H56O3 — CID 150525862

IUPAC6-hydroxyhexyl 3-decyltridec-2-enoate
SMILESCCCCCCCCCCC(=CC(=O)OCCCCCCO)CCCCCCCCCC
InChIInChI=1S/C29H56O3/c1-3-5-7-9-11-13-15-19-23-28(24-20-16-14-12-10-8-6-4-2)27-29(31)32-26-22-18-17-21-25-30/h27,30H,3-26H2,1-2H3
InChIKeyICUKWFKMBPXHIQ-UHFFFAOYSA-N
MW452.76 g/mol
LogP9.07
Rot. Bonds25

About 6-hydroxyhexyl 3-decyltridec-2-enoate

6-hydroxyhexyl 3-decyltridec-2-enoate (PubChem CID 150525862) has the molecular formula C29H56O3 and a molecular weight of 452.76 g/mol. Its IUPAC name is 6-hydroxyhexyl 3-decyltridec-2-enoate.

Molecular Properties

Compound Name6-hydroxyhexyl 3-decyltridec-2-enoate
PubChem CID150525862
Molecular FormulaC29H56O3
Molecular Weight452.76 g/mol
Exact Mass452.42
IUPAC Name6-hydroxyhexyl 3-decyltridec-2-enoate
SMILESCCCCCCCCCCC(=CC(=O)OCCCCCCO)CCCCCCCCCC
InChIInChI=1S/C29H56O3/c1-3-5-7-9-11-13-15-19-23-28(24-20-16-14-12-10-8-6-4-2)27-29(31)32-26-22-18-17-21-25-30/h27,30H,3-26H2,1-2H3
InChIKeyICUKWFKMBPXHIQ-UHFFFAOYSA-N
XLogP9.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate
CID 176810769
4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate
CID 176810844
5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate
CID 176810802
6-bromohexyl (E)-3-pentylundec-2-enoate
CID 170163079
5-bromopentyl 3-hexylnon-2-enoate
CID 176810818
6-bromohexyl 3-octylundec-2-enoate
CID 176810758
11-bromoundecyl (Z)-3-propyltridec-2-enoate
CID 170162112
ethyl 3-decyltridec-2-enoate
CID 170650468
ethyl 3-pentyloct-2-enoate
CID 13147032
decan-1-ol;decyl prop-2-enoate
CID 158001479
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl dodecanoate
CID 23320424

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 3-decyltridec-2-enoate?
The IUPAC name of 6-hydroxyhexyl 3-decyltridec-2-enoate (CID 150525862) is 6-hydroxyhexyl 3-decyltridec-2-enoate.
What is the SMILES notation for 6-hydroxyhexyl 3-decyltridec-2-enoate?
The canonical SMILES for 6-hydroxyhexyl 3-decyltridec-2-enoate is CCCCCCCCCCC(=CC(=O)OCCCCCCO)CCCCCCCCCC.
What is the InChIKey of 6-hydroxyhexyl 3-decyltridec-2-enoate?
The InChIKey is ICUKWFKMBPXHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O3/c1-3-5-7-9-11-13-15-19-23-28(24-20-16-14-12-10-8-6-4-2)27-29(31)32-26-22-18-17-21-25-30/h27,30H,3-26H2,1-2H3.
What are the key properties of 6-hydroxyhexyl 3-decyltridec-2-enoate?
6-hydroxyhexyl 3-decyltridec-2-enoate has a molecular weight of 452.76 g/mol, XLogP of 9.07, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 3-decyltridec-2-enoate is sourced from PubChem (CID 150525862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).