2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid

C27H50O10 — CID 175121878

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)/C=C\C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H34O2.C5H12O4.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9;5-3(6)1-2-4(7)8/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2;1-2H,(H,5,6)(H,7,8)/b10-9-;;2-1-
InChIKeyPZQRZKSICLBHBU-VNYJSAHXSA-N
MW534.69 g/mol
LogP3.76
Rot. Bonds21

About 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid (PubChem CID 175121878) has the molecular formula C27H50O10 and a molecular weight of 534.69 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid
PubChem CID175121878
Molecular FormulaC27H50O10
Molecular Weight534.69 g/mol
Exact Mass534.34
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)/C=C\C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H34O2.C5H12O4.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9;5-3(6)1-2-4(7)8/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2;1-2H,(H,5,6)(H,7,8)/b10-9-;;2-1-
InChIKeyPZQRZKSICLBHBU-VNYJSAHXSA-N
XLogP3.76
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 53.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid
CID 87262111
boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
CID 91666612
2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
CID 173033224
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid (CID 175121878) is 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)/C=C\C(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid?
The InChIKey is PZQRZKSICLBHBU-VNYJSAHXSA-N. The full InChI is InChI=1S/C18H34O2.C5H12O4.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9;5-3(6)1-2-4(7)8/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2;1-2H,(H,5,6)(H,7,8)/b10-9-;;2-1-.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid has a molecular weight of 534.69 g/mol, XLogP of 3.76, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 175121878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).