1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol

C14H20O4 — CID 74075858

IUPAC1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol
SMILESCC(C)(O)C(O)COc1ccc(C=CCO)cc1
InChIInChI=1S/C14H20O4/c1-14(2,17)13(16)10-18-12-7-5-11(6-8-12)4-3-9-15/h3-8,13,15-17H,9-10H2,1-2H3
InChIKeyHKPJLHUCTVFEFJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.20
Rot. Bonds6

About 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol

1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol (PubChem CID 74075858) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol.

Molecular Properties

Compound Name1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol
PubChem CID74075858
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol
SMILESCC(C)(O)C(O)COc1ccc(C=CCO)cc1
InChIInChI=1S/C14H20O4/c1-14(2,17)13(16)10-18-12-7-5-11(6-8-12)4-3-9-15/h3-8,13,15-17H,9-10H2,1-2H3
InChIKeyHKPJLHUCTVFEFJ-UHFFFAOYSA-N
XLogP1.20
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol?
The IUPAC name of 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol (CID 74075858) is 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol.
What is the SMILES notation for 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol?
The canonical SMILES for 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol is CC(C)(O)C(O)COc1ccc(C=CCO)cc1.
What is the InChIKey of 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol?
The InChIKey is HKPJLHUCTVFEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,17)13(16)10-18-12-7-5-11(6-8-12)4-3-9-15/h3-8,13,15-17H,9-10H2,1-2H3.
What are the key properties of 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol?
1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol has a molecular weight of 252.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol is sourced from PubChem (CID 74075858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).