[(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate

C44H74O7 — CID 150391863

IUPAC[(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate
SMILESC=CC(=O)OC(CCC)(CCCCCC/C=C\CCCCCC)C(=O)OC(=O)C(CCC)(CCCCCC/C=C\CCCCCC)OC(=O)C=C
InChIInChI=1S/C44H74O7/c1-7-13-15-17-19-21-23-25-27-29-31-33-37-43(35-9-3,50-39(45)11-5)41(47)49-42(48)44(36-10-4,51-40(46)12-6)38-34-32-30-28-26-24-22-20-18-16-14-8-2/h11-12,21-24H,5-10,13-20,25-38H2,1-4H3/b23-21-,24-22-
InChIKeyHBWGGXLXCBYEQI-SXAUZNKPSA-N
MW715.07 g/mol
LogP12.33
Rot. Bonds34

About [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate

[(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate (PubChem CID 150391863) has the molecular formula C44H74O7 and a molecular weight of 715.07 g/mol. Its IUPAC name is [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate.

Molecular Properties

Compound Name[(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate
PubChem CID150391863
Molecular FormulaC44H74O7
Molecular Weight715.07 g/mol
Exact Mass714.54
IUPAC Name[(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate
SMILESC=CC(=O)OC(CCC)(CCCCCC/C=C\CCCCCC)C(=O)OC(=O)C(CCC)(CCCCCC/C=C\CCCCCC)OC(=O)C=C
InChIInChI=1S/C44H74O7/c1-7-13-15-17-19-21-23-25-27-29-31-33-37-43(35-9-3,50-39(45)11-5)41(47)49-42(48)44(36-10-4,51-40(46)12-6)38-34-32-30-28-26-24-22-20-18-16-14-8-2/h11-12,21-24H,5-10,13-20,25-38H2,1-4H3/b23-21-,24-22-
InChIKeyHBWGGXLXCBYEQI-SXAUZNKPSA-N
XLogP12.33
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.07
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate with MolForge

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Related Compounds

(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid
CID 151809666
4-carbamoyloctadecan-4-yl prop-2-enoate
CID 87315191
3-carbamoylpentadecan-3-yl prop-2-enoate
CID 141278138
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
tetradec-1-enyl prop-2-enoate
CID 140580779
(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544
[(Z)-dodec-7-enyl] prop-2-enoate
CID 171776211
copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate
CID 174858788
hept-1-enyl prop-2-enoate
CID 91566435
4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
CID 140975482

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate?
The IUPAC name of [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate (CID 150391863) is [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate.
What is the SMILES notation for [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate?
The canonical SMILES for [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate is C=CC(=O)OC(CCC)(CCCCCC/C=C\CCCCCC)C(=O)OC(=O)C(CCC)(CCCCCC/C=C\CCCCCC)OC(=O)C=C.
What is the InChIKey of [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate?
The InChIKey is HBWGGXLXCBYEQI-SXAUZNKPSA-N. The full InChI is InChI=1S/C44H74O7/c1-7-13-15-17-19-21-23-25-27-29-31-33-37-43(35-9-3,50-39(45)11-5)41(47)49-42(48)44(36-10-4,51-40(46)12-6)38-34-32-30-28-26-24-22-20-18-16-14-8-2/h11-12,21-24H,5-10,13-20,25-38H2,1-4H3/b23-21-,24-22-.
What are the key properties of [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate?
[(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate has a molecular weight of 715.07 g/mol, XLogP of 12.33, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate is sourced from PubChem (CID 150391863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).