(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate

C36H71O6P — CID 157438661

IUPAC(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)O
InChIInChI=1S/C18H37O4P.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);9-10H,2-8,11-17H2,1H3,(H,19,20)/b2*10-9-
InChIKeyBRKDFAXQAPFYFU-QZOPMXJLSA-N
MW630.93 g/mol
LogP12.24
Rot. Bonds32

About (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate

(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate (PubChem CID 157438661) has the molecular formula C36H71O6P and a molecular weight of 630.93 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate
PubChem CID157438661
Molecular FormulaC36H71O6P
Molecular Weight630.93 g/mol
Exact Mass630.50
IUPAC Name(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)O
InChIInChI=1S/C18H37O4P.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);9-10H,2-8,11-17H2,1H3,(H,19,20)/b2*10-9-
InChIKeyBRKDFAXQAPFYFU-QZOPMXJLSA-N
XLogP12.24
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.93
LogP ≤ 512.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
(Z)-hexadec-9-enoic acid;phosphoric acid
CID 155410980
bis((Z)-octadec-9-enoic acid);phosphoric acid
CID 175722517
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate?
The IUPAC name of (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate (CID 157438661) is (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate.
What is the SMILES notation for (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate?
The canonical SMILES for (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)O.
What is the InChIKey of (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate?
The InChIKey is BRKDFAXQAPFYFU-QZOPMXJLSA-N. The full InChI is InChI=1S/C18H37O4P.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);9-10H,2-8,11-17H2,1H3,(H,19,20)/b2*10-9-.
What are the key properties of (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate?
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate has a molecular weight of 630.93 g/mol, XLogP of 12.24, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate is sourced from PubChem (CID 157438661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).