3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate

C85H162O8 — CID 159209362

IUPAC3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCCCC)CCCCCCC.C=CC(=O)OCCC(CCCCCC)CCCCCC.C=CC(=O)OCCCC(CCCCCCCC)CCCCCCCCC.C=CC(=O)OCCCC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C25H48O2.C24H46O2.2C18H34O2/c1-4-7-9-11-13-15-17-20-24(22-19-23-27-25(26)6-3)21-18-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-20-23(19-16-14-12-10-8-5-2)21-18-22-26-24(25)6-3;1-4-7-9-10-12-14-17(13-11-8-5-2)15-16-20-18(19)6-3;1-4-7-9-11-13-17(14-12-10-8-5-2)15-16-20-18(19)6-3/h6,24H,3-5,7-23H2,1-2H3;6,23H,3-5,7-22H2,1-2H3;2*6,17H,3-5,7-16H2,1-2H3
InChIKeyKQHHWLPRLWCZIW-UHFFFAOYSA-N
MW1312.22 g/mol
LogP27.72
Rot. Bonds69

About 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate

3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate (PubChem CID 159209362) has the molecular formula C85H162O8 and a molecular weight of 1312.22 g/mol. Its IUPAC name is 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate.

Molecular Properties

Compound Name3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
PubChem CID159209362
Molecular FormulaC85H162O8
Molecular Weight1312.22 g/mol
Exact Mass1311.23
IUPAC Name3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCCCC)CCCCCCC.C=CC(=O)OCCC(CCCCCC)CCCCCC.C=CC(=O)OCCCC(CCCCCCCC)CCCCCCCCC.C=CC(=O)OCCCC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C25H48O2.C24H46O2.2C18H34O2/c1-4-7-9-11-13-15-17-20-24(22-19-23-27-25(26)6-3)21-18-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-20-23(19-16-14-12-10-8-5-2)21-18-22-26-24(25)6-3;1-4-7-9-10-12-14-17(13-11-8-5-2)15-16-20-18(19)6-3;1-4-7-9-11-13-17(14-12-10-8-5-2)15-16-20-18(19)6-3/h6,24H,3-5,7-23H2,1-2H3;6,23H,3-5,7-22H2,1-2H3;2*6,17H,3-5,7-16H2,1-2H3
InChIKeyKQHHWLPRLWCZIW-UHFFFAOYSA-N
XLogP27.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds69
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.22
LogP ≤ 527.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
3-hydroxyheptadecyl prop-2-enoate
CID 89438234

Frequently Asked Questions

What is the IUPAC name of 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate?
The IUPAC name of 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate (CID 159209362) is 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate.
What is the SMILES notation for 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate?
The canonical SMILES for 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate is C=CC(=O)OCCC(CCCCC)CCCCCCC.C=CC(=O)OCCC(CCCCCC)CCCCCC.C=CC(=O)OCCCC(CCCCCCCC)CCCCCCCCC.C=CC(=O)OCCCC(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate?
The InChIKey is KQHHWLPRLWCZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2.C24H46O2.2C18H34O2/c1-4-7-9-11-13-15-17-20-24(22-19-23-27-25(26)6-3)21-18-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-20-23(19-16-14-12-10-8-5-2)21-18-22-26-24(25)6-3;1-4-7-9-10-12-14-17(13-11-8-5-2)15-16-20-18(19)6-3;1-4-7-9-11-13-17(14-12-10-8-5-2)15-16-20-18(19)6-3/h6,24H,3-5,7-23H2,1-2H3;6,23H,3-5,7-22H2,1-2H3;2*6,17H,3-5,7-16H2,1-2H3.
What are the key properties of 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate?
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate has a molecular weight of 1312.22 g/mol, XLogP of 27.72, 69 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate is sourced from PubChem (CID 159209362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).