sodium;dicyclohexyl (Z)-but-2-enedioate;hydride

C16H25NaO4 — CID 174767941

IUPACsodium;dicyclohexyl (Z)-but-2-enedioate;hydride
SMILESO=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1.[H-].[Na+]
InChIInChI=1S/C16H24O4.Na.H/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;;/h11-14H,1-10H2;;/q;+1;-1/b12-11-;;
InChIKeyQYQOVQYYSDKFDQ-IPEZHVIRSA-N
MW304.36 g/mol
LogP0.41
Rot. Bonds4

About sodium;dicyclohexyl (Z)-but-2-enedioate;hydride

sodium;dicyclohexyl (Z)-but-2-enedioate;hydride (PubChem CID 174767941) has the molecular formula C16H25NaO4 and a molecular weight of 304.36 g/mol. Its IUPAC name is sodium;dicyclohexyl (Z)-but-2-enedioate;hydride.

Molecular Properties

Compound Namesodium;dicyclohexyl (Z)-but-2-enedioate;hydride
PubChem CID174767941
Molecular FormulaC16H25NaO4
Molecular Weight304.36 g/mol
Exact Mass304.17
IUPAC Namesodium;dicyclohexyl (Z)-but-2-enedioate;hydride
SMILESO=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1.[H-].[Na+]
InChIInChI=1S/C16H24O4.Na.H/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;;/h11-14H,1-10H2;;/q;+1;-1/b12-11-;;
InChIKeyQYQOVQYYSDKFDQ-IPEZHVIRSA-N
XLogP0.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558714
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
1-O-cyclohexyl 4-O-trimethylsilyl (E)-but-2-enedioate
CID 19864022
dicyclohexyl (Z)-but-2-enedioate;methyl prop-2-enoate
CID 174735157
1-O-cyclohexyl 4-O-(1-hydroxypropyl) (Z)-but-2-enedioate
CID 70185475
dicyclohexyl (Z)-but-2-enedioate;2-(3-methylbutyl)propanedioic acid
CID 158230195
CID 170843168
CID 170843168
3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
CID 162734039
4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate
CID 150067611

Frequently Asked Questions

What is the IUPAC name of sodium;dicyclohexyl (Z)-but-2-enedioate;hydride?
The IUPAC name of sodium;dicyclohexyl (Z)-but-2-enedioate;hydride (CID 174767941) is sodium;dicyclohexyl (Z)-but-2-enedioate;hydride.
What is the SMILES notation for sodium;dicyclohexyl (Z)-but-2-enedioate;hydride?
The canonical SMILES for sodium;dicyclohexyl (Z)-but-2-enedioate;hydride is O=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1.[H-].[Na+].
What is the InChIKey of sodium;dicyclohexyl (Z)-but-2-enedioate;hydride?
The InChIKey is QYQOVQYYSDKFDQ-IPEZHVIRSA-N. The full InChI is InChI=1S/C16H24O4.Na.H/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14;;/h11-14H,1-10H2;;/q;+1;-1/b12-11-;;.
What are the key properties of sodium;dicyclohexyl (Z)-but-2-enedioate;hydride?
sodium;dicyclohexyl (Z)-but-2-enedioate;hydride has a molecular weight of 304.36 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dicyclohexyl (Z)-but-2-enedioate;hydride is sourced from PubChem (CID 174767941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).