[(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate

C31H63O4P — CID 172738942

IUPAC[(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate
SMILESCCCCCCCCCC(CCCC)CCCCCCC/C=C\CCCCCCCCOP(=O)(O)O
InChIInChI=1S/C31H63O4P/c1-3-5-7-8-18-21-24-28-31(27-6-4-2)29-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-30-35-36(32,33)34/h9-10,31H,3-8,11-30H2,1-2H3,(H2,32,33,34)/b10-9-
InChIKeyIVDPQCOQKKTMPM-KTKRTIGZSA-N
MW530.82 g/mol
LogP11.06
Rot. Bonds29

About [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate

[(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate (PubChem CID 172738942) has the molecular formula C31H63O4P and a molecular weight of 530.82 g/mol. Its IUPAC name is [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate
PubChem CID172738942
Molecular FormulaC31H63O4P
Molecular Weight530.82 g/mol
Exact Mass530.45
IUPAC Name[(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate
SMILESCCCCCCCCCC(CCCC)CCCCCCC/C=C\CCCCCCCCOP(=O)(O)O
InChIInChI=1S/C31H63O4P/c1-3-5-7-8-18-21-24-28-31(27-6-4-2)29-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-30-35-36(32,33)34/h9-10,31H,3-8,11-30H2,1-2H3,(H2,32,33,34)/b10-9-
InChIKeyIVDPQCOQKKTMPM-KTKRTIGZSA-N
XLogP11.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Dolichol phosphate
CID 5280322
Dolichyl diphosphate
CID 24892721
Dioleyl Phosphate
CID 6436414
Trioleyl Phosphate
CID 6436723
Dolichyl-4 phosphate
CID 24892715
Phytyl phosphate
CID 25245114
Phosphoric Acid Oleyl Ester
CID 6437191
Oleyl ether phosphate (acid)
CID 6436357
9-Octadecen-1-ol, 1,1'-(hydrogen phosphate)
CID 6437965
9-Octadecen-1-ol, 1-(dihydrogen phosphate)
CID 82177
Dolichyl phosphate dianion
CID 46906034
Dolichyl diphosphate trianion
CID 46878381

Frequently Asked Questions

What is the IUPAC name of [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate?
The IUPAC name of [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate (CID 172738942) is [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate.
What is the SMILES notation for [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate?
The canonical SMILES for [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate is CCCCCCCCCC(CCCC)CCCCCCC/C=C\CCCCCCCCOP(=O)(O)O.
What is the InChIKey of [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate?
The InChIKey is IVDPQCOQKKTMPM-KTKRTIGZSA-N. The full InChI is InChI=1S/C31H63O4P/c1-3-5-7-8-18-21-24-28-31(27-6-4-2)29-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-30-35-36(32,33)34/h9-10,31H,3-8,11-30H2,1-2H3,(H2,32,33,34)/b10-9-.
What are the key properties of [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate?
[(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate has a molecular weight of 530.82 g/mol, XLogP of 11.06, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-18-butylheptacos-9-enyl] dihydrogen phosphate is sourced from PubChem (CID 172738942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).