(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid

C38H70O4 — CID 138195146

IUPAC(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-27-31-35-38(41)42-36(32-28-24-20-18-12-10-8-6-4-2)33-29-25-22-23-26-30-34-37(39)40/h14-15,28,32,36H,3-13,16-27,29-31,33-35H2,1-2H3,(H,39,40)/b15-14-,32-28-
InChIKeyKMIHUCHZXYFERK-JPIQWXHQSA-N
MW590.97 g/mol
LogP12.45
Rot. Bonds33

About (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid

(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid (PubChem CID 138195146) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid.

Molecular Properties

Compound Name(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
PubChem CID138195146
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Name(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-27-31-35-38(41)42-36(32-28-24-20-18-12-10-8-6-4-2)33-29-25-22-23-26-30-34-37(39)40/h14-15,28,32,36H,3-13,16-27,29-31,33-35H2,1-2H3,(H,39,40)/b15-14-,32-28-
InChIKeyKMIHUCHZXYFERK-JPIQWXHQSA-N
XLogP12.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 512.45
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

(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid
CID 138235841
(Z)-8-pentacosanoyloxynonadec-9-enoic acid
CID 138269638
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262
(Z)-8-octadecanoyloxyhexadec-9-enoic acid
CID 138144670
(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid
CID 138289238
(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
CID 138170887
(Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid
CID 138303168
(Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid
CID 138156519

Frequently Asked Questions

What is the IUPAC name of (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid?
The IUPAC name of (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid (CID 138195146) is (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid.
What is the SMILES notation for (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid?
The canonical SMILES for (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid is CCCCCCC/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCCC)CCCCCCCCC(=O)O.
What is the InChIKey of (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid?
The InChIKey is KMIHUCHZXYFERK-JPIQWXHQSA-N. The full InChI is InChI=1S/C38H70O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-27-31-35-38(41)42-36(32-28-24-20-18-12-10-8-6-4-2)33-29-25-22-23-26-30-34-37(39)40/h14-15,28,32,36H,3-13,16-27,29-31,33-35H2,1-2H3,(H,39,40)/b15-14-,32-28-.
What are the key properties of (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid?
(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid has a molecular weight of 590.97 g/mol, XLogP of 12.45, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid is sourced from PubChem (CID 138195146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).