4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol

C15H26O3 — CID 22922366

IUPAC4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol
SMILESCC(C)=CCOC1CC(C)(C)C(O)C(O)C=C1C
InChIInChI=1S/C15H26O3/c1-10(2)6-7-18-13-9-15(4,5)14(17)12(16)8-11(13)3/h6,8,12-14,16-17H,7,9H2,1-5H3
InChIKeyCZULNEGTCPXUFW-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.44
Rot. Bonds3

About 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol

4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol (PubChem CID 22922366) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol.

Molecular Properties

Compound Name4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol
PubChem CID22922366
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol
SMILESCC(C)=CCOC1CC(C)(C)C(O)C(O)C=C1C
InChIInChI=1S/C15H26O3/c1-10(2)6-7-18-13-9-15(4,5)14(17)12(16)8-11(13)3/h6,8,12-14,16-17H,7,9H2,1-5H3
InChIKeyCZULNEGTCPXUFW-UHFFFAOYSA-N
XLogP2.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3E,7Z,11S)-1,5,5-trimethyl-12-oxabicyclo[6.3.2]trideca-3,7-dien-11-ol
CID 139051302
(1S,5Z,7S,8aS,11aS)-5,8a,9-trimethyl-2,4,7,8,11,11a-hexahydro-1H-cyclopenta[d]oxecine-1,7-diol
CID 177651495
(8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
CID 11021448
(3S,3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol
CID 11746745
(1R,3Z,7Z,11S)-1,5,5-trimethyl-12-oxabicyclo[6.3.2]trideca-3,7-dien-11-ol
CID 172033006
(5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 11644147
(2R,3R,8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
CID 15386601
(6E)-6-(2-hydroxyethylidene)-2,2-dimethyloxepan-3-ol
CID 164187288
4,7,7-Trimethylcyclohept-3-ene-1,2,5-triol
CID 22922319
5-Methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol
CID 22922327
3,4,7-Trimethoxy-1,5,5-trimethylcycloheptene
CID 22922334
5-Methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-ol
CID 22922336

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol?
The IUPAC name of 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol (CID 22922366) is 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol.
What is the SMILES notation for 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol?
The canonical SMILES for 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol is CC(C)=CCOC1CC(C)(C)C(O)C(O)C=C1C.
What is the InChIKey of 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol?
The InChIKey is CZULNEGTCPXUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)6-7-18-13-9-15(4,5)14(17)12(16)8-11(13)3/h6,8,12-14,16-17H,7,9H2,1-5H3.
What are the key properties of 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol?
4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol has a molecular weight of 254.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-5-(3-methylbut-2-enoxy)cyclohept-3-ene-1,2-diol is sourced from PubChem (CID 22922366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).