2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)

C17H32O6 — CID 53447003

IUPAC2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)CCCCCCO
InChIInChI=1S/C9H20O2.2C4H6O2/c1-9(8-11)6-4-2-3-5-7-10;2*1-3(2)4(5)6/h9-11H,2-8H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyDLCLDSVTAOZCPF-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.85
Rot. Bonds9

About 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)

2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid) (PubChem CID 53447003) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)
PubChem CID53447003
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)CCCCCCO
InChIInChI=1S/C9H20O2.2C4H6O2/c1-9(8-11)6-4-2-3-5-7-10;2*1-3(2)4(5)6/h9-11H,2-8H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyDLCLDSVTAOZCPF-UHFFFAOYSA-N
XLogP2.85
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid) (CID 53447003) is 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)CCCCCCO.
What is the InChIKey of 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)?
The InChIKey is DLCLDSVTAOZCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.2C4H6O2/c1-9(8-11)6-4-2-3-5-7-10;2*1-3(2)4(5)6/h9-11H,2-8H2,1H3;2*1H2,2H3,(H,5,6).
What are the key properties of 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)?
2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid) has a molecular weight of 332.44 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 53447003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).