heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate

C111H210O12 — CID 159575283

IUPACheptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C20H38O2.C19H36O2.C18H34O2.C17H32O2.C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-17(18)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-20H2,1H3;4H,2-3,5-19H2,1H3;4H,2-3,5-18H2,1H3;4H,2-3,5-17H2,1H3;4H,2-3,5-16H2,1H3;4H,2-3,5-15H2,1H3
InChIKeyMIIDRQSOFPLWNA-UHFFFAOYSA-N
MW1736.89 g/mol
LogP36.01
Rot. Bonds93

About heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate

heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate (PubChem CID 159575283) has the molecular formula C111H210O12 and a molecular weight of 1736.89 g/mol. Its IUPAC name is heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate.

Molecular Properties

Compound Nameheptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
PubChem CID159575283
Molecular FormulaC111H210O12
Molecular Weight1736.89 g/mol
Exact Mass1735.58
IUPAC Nameheptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C20H38O2.C19H36O2.C18H34O2.C17H32O2.C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-17(18)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-20H2,1H3;4H,2-3,5-19H2,1H3;4H,2-3,5-18H2,1H3;4H,2-3,5-17H2,1H3;4H,2-3,5-16H2,1H3;4H,2-3,5-15H2,1H3
InChIKeyMIIDRQSOFPLWNA-UHFFFAOYSA-N
XLogP36.01
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds93
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001736.89
LogP ≤ 536.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
5-hexoxypentyl prop-2-enoate
CID 141336215
chloroethene;octyl prop-2-enoate
CID 87386135
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837

Frequently Asked Questions

What is the IUPAC name of heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate?
The IUPAC name of 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) is heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate.
What is the SMILES notation for heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate?
The canonical SMILES for heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate?
The InChIKey is MIIDRQSOFPLWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C20H38O2.C19H36O2.C18H34O2.C17H32O2.C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-17(18)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-20H2,1H3;4H,2-3,5-19H2,1H3;4H,2-3,5-18H2,1H3;4H,2-3,5-17H2,1H3;4H,2-3,5-16H2,1H3;4H,2-3,5-15H2,1H3.
What are the key properties of heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate?
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate has a molecular weight of 1736.89 g/mol, XLogP of 36.01, 93 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate is sourced from PubChem (CID 159575283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).