(E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol

C12H24O2 — CID 5363341

IUPAC(E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol
SMILESCC(O)/C=C/C(O)(C(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(2)12(14,11(4,5)6)8-7-10(3)13/h7-10,13-14H,1-6H3/b8-7+
InChIKeyCAYHOJPWXZGMRX-BQYQJAHWSA-N
MW200.32 g/mol
LogP2.36
Rot. Bonds3

About (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol

(E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol (PubChem CID 5363341) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol.

Molecular Properties

Compound Name(E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol
PubChem CID5363341
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name(E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol
SMILESCC(O)/C=C/C(O)(C(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(2)12(14,11(4,5)6)8-7-10(3)13/h7-10,13-14H,1-6H3/b8-7+
InChIKeyCAYHOJPWXZGMRX-BQYQJAHWSA-N
XLogP2.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol?
The IUPAC name of (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol (CID 5363341) is (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol.
What is the SMILES notation for (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol?
The canonical SMILES for (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol is CC(O)/C=C/C(O)(C(C)C)C(C)(C)C.
What is the InChIKey of (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol?
The InChIKey is CAYHOJPWXZGMRX-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H24O2/c1-9(2)12(14,11(4,5)6)8-7-10(3)13/h7-10,13-14H,1-6H3/b8-7+.
What are the key properties of (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol?
(E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol has a molecular weight of 200.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol is sourced from PubChem (CID 5363341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).