(Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid

C18H37O7P — CID 88617074

IUPAC(Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid
SMILESCCCCCCCCCCCCCC/C(O)=C(\C)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C18H34O3.H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16(2)18(20)21;1-5(2,3)4/h19H,3-15H2,1-2H3,(H,20,21);(H3,1,2,3,4)/b17-16-;
InChIKeyFMHRYYMLJVKZLA-XYJRJTJESA-N
MW396.46 g/mol
LogP5.07
Rot. Bonds14

About (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid

(Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid (PubChem CID 88617074) has the molecular formula C18H37O7P and a molecular weight of 396.46 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid
PubChem CID88617074
Molecular FormulaC18H37O7P
Molecular Weight396.46 g/mol
Exact Mass396.23
IUPAC Name(Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid
SMILESCCCCCCCCCCCCCC/C(O)=C(\C)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C18H34O3.H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16(2)18(20)21;1-5(2,3)4/h19H,3-15H2,1-2H3,(H,20,21);(H3,1,2,3,4)/b17-16-;
InChIKeyFMHRYYMLJVKZLA-XYJRJTJESA-N
XLogP5.07
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octadecanoic acid;phosphoric acid
CID 160712069
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
magnesium;docosanoic acid;hydride;phosphoric acid
CID 174993463
calcium;hexadecanoic acid;hydride;phosphoric acid
CID 175154653
trisodium;hexadecanoic acid;hydride;phosphoric acid
CID 175161401
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
dodecane;phosphoric acid
CID 88801558
(E)-3-fluoro-2-methylundec-2-enoic acid
CID 87728634
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
9,10-dihydroxyhexadec-9-enoic acid
CID 173275497
9,10,11,12-tetramethyloctadeca-9,11-dienoic acid
CID 76806265

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid?
The IUPAC name of (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid (CID 88617074) is (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid.
What is the SMILES notation for (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid?
The canonical SMILES for (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid is CCCCCCCCCCCCCC/C(O)=C(\C)C(=O)O.O=P(O)(O)O.
What is the InChIKey of (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid?
The InChIKey is FMHRYYMLJVKZLA-XYJRJTJESA-N. The full InChI is InChI=1S/C18H34O3.H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16(2)18(20)21;1-5(2,3)4/h19H,3-15H2,1-2H3,(H,20,21);(H3,1,2,3,4)/b17-16-;.
What are the key properties of (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid?
(Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid has a molecular weight of 396.46 g/mol, XLogP of 5.07, 14 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid is sourced from PubChem (CID 88617074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).