bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate

C16H28O6 — CID 101278450

IUPACbis(2-hydroxyethyl) 2-oct-7-enylbutanedioate
SMILESC=CCCCCCCC(CC(=O)OCCO)C(=O)OCCO
InChIInChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-14(16(20)22-12-10-18)13-15(19)21-11-9-17/h2,14,17-18H,1,3-13H2
InChIKeyXDUCGIAJMACDJT-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.59
Rot. Bonds14

About bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate

bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate (PubChem CID 101278450) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate.

Molecular Properties

Compound Namebis(2-hydroxyethyl) 2-oct-7-enylbutanedioate
PubChem CID101278450
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namebis(2-hydroxyethyl) 2-oct-7-enylbutanedioate
SMILESC=CCCCCCCC(CC(=O)OCCO)C(=O)OCCO
InChIInChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-14(16(20)22-12-10-18)13-15(19)21-11-9-17/h2,14,17-18H,1,3-13H2
InChIKeyXDUCGIAJMACDJT-UHFFFAOYSA-N
XLogP1.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl dec-9-enoate
CID 87084822
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
dipropyl 2-heptylbutanedioate
CID 174805118
ditridecyl 2-[(E)-icos-4-enyl]butanedioate
CID 101276983
ethyl 2-ethyloct-7-enoate
CID 175101308
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
2-(methoxymethyl)non-8-enoic acid
CID 90389869

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate?
The IUPAC name of bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate (CID 101278450) is bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate.
What is the SMILES notation for bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate?
The canonical SMILES for bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate is C=CCCCCCCC(CC(=O)OCCO)C(=O)OCCO.
What is the InChIKey of bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate?
The InChIKey is XDUCGIAJMACDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-14(16(20)22-12-10-18)13-15(19)21-11-9-17/h2,14,17-18H,1,3-13H2.
What are the key properties of bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate?
bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate has a molecular weight of 316.39 g/mol, XLogP of 1.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl) 2-oct-7-enylbutanedioate is sourced from PubChem (CID 101278450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).