butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)

C36H62O12 — CID 174385274

IUPACbutanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
SMILESCCCCCCC=CC(CC(=O)OCC)C(=O)OCC.CCCCCCC=CC(CC(=O)OCC)C(=O)OCC.O=C(O)CCC(=O)O
InChIInChI=1S/2C16H28O4.C4H6O4/c2*1-4-7-8-9-10-11-12-14(16(18)20-6-3)13-15(17)19-5-2;5-3(6)1-2-4(7)8/h2*11-12,14H,4-10,13H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNNKZWRTYZHTROD-UHFFFAOYSA-N
MW686.88 g/mol
LogP7.23
Rot. Bonds25

About butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)

butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate) (PubChem CID 174385274) has the molecular formula C36H62O12 and a molecular weight of 686.88 g/mol. Its IUPAC name is butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate).

Molecular Properties

Compound Namebutanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
PubChem CID174385274
Molecular FormulaC36H62O12
Molecular Weight686.88 g/mol
Exact Mass686.42
IUPAC Namebutanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
SMILESCCCCCCC=CC(CC(=O)OCC)C(=O)OCC.CCCCCCC=CC(CC(=O)OCC)C(=O)OCC.O=C(O)CCC(=O)O
InChIInChI=1S/2C16H28O4.C4H6O4/c2*1-4-7-8-9-10-11-12-14(16(18)20-6-3)13-15(17)19-5-2;5-3(6)1-2-4(7)8/h2*11-12,14H,4-10,13H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNNKZWRTYZHTROD-UHFFFAOYSA-N
XLogP7.23
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
3-prop-2-enoxycarbonyloctadec-4-enoic acid
CID 139715880
ethyl 3-sulfanyldec-4-enoate
CID 54509011
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130
3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
CID 139940819
ethyl (E)-3-propyltridec-4-enoate
CID 134916411

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)?
The IUPAC name of butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate) (CID 174385274) is butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate).
What is the SMILES notation for butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)?
The canonical SMILES for butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate) is CCCCCCC=CC(CC(=O)OCC)C(=O)OCC.CCCCCCC=CC(CC(=O)OCC)C(=O)OCC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)?
The InChIKey is NNKZWRTYZHTROD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H28O4.C4H6O4/c2*1-4-7-8-9-10-11-12-14(16(18)20-6-3)13-15(17)19-5-2;5-3(6)1-2-4(7)8/h2*11-12,14H,4-10,13H2,1-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)?
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate) has a molecular weight of 686.88 g/mol, XLogP of 7.23, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate) is sourced from PubChem (CID 174385274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).