butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)

C25H50O9 — CID 159429541

IUPACbutanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)
SMILESC=CC.C=CC.CCCCCCCCCCOC(O)C(CO)(CO)CO.O=C(O)CCC(=O)O
InChIInChI=1S/C15H32O5.C4H6O4.2C3H6/c1-2-3-4-5-6-7-8-9-10-20-14(19)15(11-16,12-17)13-18;5-3(6)1-2-4(7)8;2*1-3-2/h14,16-19H,2-13H2,1H3;1-2H2,(H,5,6)(H,7,8);2*3H,1H2,2H3
InChIKeyLQUSIOWGFBDBJB-UHFFFAOYSA-N
MW494.67 g/mol
LogP3.75
Rot. Bonds17

About butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)

butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene) (PubChem CID 159429541) has the molecular formula C25H50O9 and a molecular weight of 494.67 g/mol. Its IUPAC name is butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene).

Molecular Properties

Compound Namebutanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)
PubChem CID159429541
Molecular FormulaC25H50O9
Molecular Weight494.67 g/mol
Exact Mass494.35
IUPAC Namebutanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)
SMILESC=CC.C=CC.CCCCCCCCCCOC(O)C(CO)(CO)CO.O=C(O)CCC(=O)O
InChIInChI=1S/C15H32O5.C4H6O4.2C3H6/c1-2-3-4-5-6-7-8-9-10-20-14(19)15(11-16,12-17)13-18;5-3(6)1-2-4(7)8;2*1-3-2/h14,16-19H,2-13H2,1H3;1-2H2,(H,5,6)(H,7,8);2*3H,1H2,2H3
InChIKeyLQUSIOWGFBDBJB-UHFFFAOYSA-N
XLogP3.75
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 53.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
CID 175200124
bis(butanedioic acid);decane
CID 159628544
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
ethenol;octadecanoic acid;propane-1,2,3-triol
CID 174925755
2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87441562
15-tetradecoxyoctacosanoic acid
CID 123678388
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009
ethenol;octadecanoic acid
CID 87216470
tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid
CID 175843516
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
butanedioic acid;octadecan-1-ol
CID 174509049

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)?
The IUPAC name of butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene) (CID 159429541) is butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene).
What is the SMILES notation for butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)?
The canonical SMILES for butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene) is C=CC.C=CC.CCCCCCCCCCOC(O)C(CO)(CO)CO.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)?
The InChIKey is LQUSIOWGFBDBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O5.C4H6O4.2C3H6/c1-2-3-4-5-6-7-8-9-10-20-14(19)15(11-16,12-17)13-18;5-3(6)1-2-4(7)8;2*1-3-2/h14,16-19H,2-13H2,1H3;1-2H2,(H,5,6)(H,7,8);2*3H,1H2,2H3.
What are the key properties of butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)?
butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene) has a molecular weight of 494.67 g/mol, XLogP of 3.75, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene) is sourced from PubChem (CID 159429541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).