bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid

C34H46O18 — CID 88811611

IUPACbis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO.C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C14H18O7.C6H10O4/c2*1-4-10(18)14(11(19)5-2,21-12(20)6-3)13(7-15,8-16)9-17;7-5(8)3-1-2-4-6(9)10/h2*4-6,15-17H,1-3,7-9H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyKECLESQDSBVFJW-UHFFFAOYSA-N
MW742.72 g/mol
LogP-1.43
Rot. Bonds25

About bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid

bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid (PubChem CID 88811611) has the molecular formula C34H46O18 and a molecular weight of 742.72 g/mol. Its IUPAC name is bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid.

Molecular Properties

Compound Namebis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid
PubChem CID88811611
Molecular FormulaC34H46O18
Molecular Weight742.72 g/mol
Exact Mass742.27
IUPAC Namebis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO.C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C14H18O7.C6H10O4/c2*1-4-10(18)14(11(19)5-2,21-12(20)6-3)13(7-15,8-16)9-17;7-5(8)3-1-2-4-6(9)10/h2*4-6,15-17H,1-3,7-9H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyKECLESQDSBVFJW-UHFFFAOYSA-N
XLogP-1.43
TPSA316.86 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.72
LogP ≤ 5-1.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid?
The IUPAC name of bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid (CID 88811611) is bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid.
What is the SMILES notation for bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid?
The canonical SMILES for bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid is C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO.C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid?
The InChIKey is KECLESQDSBVFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18O7.C6H10O4/c2*1-4-10(18)14(11(19)5-2,21-12(20)6-3)13(7-15,8-16)9-17;7-5(8)3-1-2-4-6(9)10/h2*4-6,15-17H,1-3,7-9H2;1-4H2,(H,7,8)(H,9,10).
What are the key properties of bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid?
bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid has a molecular weight of 742.72 g/mol, XLogP of -1.43, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid is sourced from PubChem (CID 88811611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).