butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol

C22H38O12 — CID 175057486

IUPACbutane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol
SMILESCC(O)CO.O=C(O)C=CC(=O)O.O=C1C=CC(=O)OCCCCCCCO1.OCCCCO
InChIInChI=1S/C11H16O4.C4H4O4.C4H10O2.C3H8O2/c12-10-6-7-11(13)15-9-5-3-1-2-4-8-14-10;5-3(6)1-2-4(7)8;5-3-1-2-4-6;1-3(5)2-4/h6-7H,1-5,8-9H2;1-2H,(H,5,6)(H,7,8);5-6H,1-4H2;3-5H,2H2,1H3
InChIKeyZJNOXWWDUQWPKM-UHFFFAOYSA-N
MW494.53 g/mol
LogP0.42
Rot. Bonds6

About butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol

butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol (PubChem CID 175057486) has the molecular formula C22H38O12 and a molecular weight of 494.53 g/mol. Its IUPAC name is butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol.

Molecular Properties

Compound Namebutane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol
PubChem CID175057486
Molecular FormulaC22H38O12
Molecular Weight494.53 g/mol
Exact Mass494.24
IUPAC Namebutane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol
SMILESCC(O)CO.O=C(O)C=CC(=O)O.O=C1C=CC(=O)OCCCCCCCO1.OCCCCO
InChIInChI=1S/C11H16O4.C4H4O4.C4H10O2.C3H8O2/c12-10-6-7-11(13)15-9-5-3-1-2-4-8-14-10;5-3(6)1-2-4(7)8;5-3-1-2-4-6;1-3(5)2-4/h6-7H,1-5,8-9H2;1-2H,(H,5,6)(H,7,8);5-6H,1-4H2;3-5H,2H2,1H3
InChIKeyZJNOXWWDUQWPKM-UHFFFAOYSA-N
XLogP0.42
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol?
The IUPAC name of butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol (CID 175057486) is butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol.
What is the SMILES notation for butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol?
The canonical SMILES for butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol is CC(O)CO.O=C(O)C=CC(=O)O.O=C1C=CC(=O)OCCCCCCCO1.OCCCCO.
What is the InChIKey of butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol?
The InChIKey is ZJNOXWWDUQWPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.C4H4O4.C4H10O2.C3H8O2/c12-10-6-7-11(13)15-9-5-3-1-2-4-8-14-10;5-3(6)1-2-4(7)8;5-3-1-2-4-6;1-3(5)2-4/h6-7H,1-5,8-9H2;1-2H,(H,5,6)(H,7,8);5-6H,1-4H2;3-5H,2H2,1H3.
What are the key properties of butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol?
butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol has a molecular weight of 494.53 g/mol, XLogP of 0.42, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;but-2-enedioic acid;1,6-dioxacyclotridec-3-ene-2,5-dione;propane-1,2-diol is sourced from PubChem (CID 175057486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).