(E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol

C11H16O3 — CID 58260142

IUPAC(E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol
SMILESC=C1OC(C)(C)CC/C1=C(O)/C=C/O
InChIInChI=1S/C11H16O3/c1-8-9(10(13)5-7-12)4-6-11(2,3)14-8/h5,7,12-13H,1,4,6H2,2-3H3/b7-5+,10-9+
InChIKeySBQCQEGIWTWOBS-GLVZAGOZSA-N
MW196.25 g/mol
LogP2.97
Rot. Bonds1

About (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol

(E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol (PubChem CID 58260142) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol.

Molecular Properties

Compound Name(E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol
PubChem CID58260142
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol
SMILESC=C1OC(C)(C)CC/C1=C(O)/C=C/O
InChIInChI=1S/C11H16O3/c1-8-9(10(13)5-7-12)4-6-11(2,3)14-8/h5,7,12-13H,1,4,6H2,2-3H3/b7-5+,10-9+
InChIKeySBQCQEGIWTWOBS-GLVZAGOZSA-N
XLogP2.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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(1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol
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(E)-3-(2,6,6-trimethyloxan-2-yl)prop-2-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol?
The IUPAC name of (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol (CID 58260142) is (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol.
What is the SMILES notation for (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol?
The canonical SMILES for (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol is C=C1OC(C)(C)CC/C1=C(O)/C=C/O.
What is the InChIKey of (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol?
The InChIKey is SBQCQEGIWTWOBS-GLVZAGOZSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-9(10(13)5-7-12)4-6-11(2,3)14-8/h5,7,12-13H,1,4,6H2,2-3H3/b7-5+,10-9+.
What are the key properties of (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol?
(E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol has a molecular weight of 196.25 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-3-(6,6-dimethyl-2-methylideneoxan-3-ylidene)prop-1-ene-1,3-diol is sourced from PubChem (CID 58260142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).