2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol

C15H26O3 — CID 175303105

IUPAC2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol
SMILESC=CCC(CC=C)(CC=C)C(CO)C(CO)CO
InChIInChI=1S/C15H26O3/c1-4-7-15(8-5-2,9-6-3)14(12-18)13(10-16)11-17/h4-6,13-14,16-18H,1-3,7-12H2
InChIKeyLBFPPGRWPQNFKL-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.91
Rot. Bonds11

About 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol

2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol (PubChem CID 175303105) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol
PubChem CID175303105
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol
SMILESC=CCC(CC=C)(CC=C)C(CO)C(CO)CO
InChIInChI=1S/C15H26O3/c1-4-7-15(8-5-2,9-6-3)14(12-18)13(10-16)11-17/h4-6,13-14,16-18H,1-3,7-12H2
InChIKeyLBFPPGRWPQNFKL-UHFFFAOYSA-N
XLogP1.91
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol?
The IUPAC name of 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol (CID 175303105) is 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol is C=CCC(CC=C)(CC=C)C(CO)C(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol?
The InChIKey is LBFPPGRWPQNFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-7-15(8-5-2,9-6-3)14(12-18)13(10-16)11-17/h4-6,13-14,16-18H,1-3,7-12H2.
What are the key properties of 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol?
2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol has a molecular weight of 254.37 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(4-prop-2-enylhepta-1,6-dien-4-yl)butane-1,4-diol is sourced from PubChem (CID 175303105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).