(3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol

C10H18O2 — CID 15487136

IUPAC(3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol
SMILESCC1=CCCC(C)(C)OC1CO
InChIInChI=1S/C10H18O2/c1-8-5-4-6-10(2,3)12-9(8)7-11/h5,9,11H,4,6-7H2,1-3H3
InChIKeyUDMPGQAEGXLLQG-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.88
Rot. Bonds1

About (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol

(3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol (PubChem CID 15487136) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol.

Molecular Properties

Compound Name(3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol
PubChem CID15487136
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol
SMILESCC1=CCCC(C)(C)OC1CO
InChIInChI=1S/C10H18O2/c1-8-5-4-6-10(2,3)12-9(8)7-11/h5,9,11H,4,6-7H2,1-3H3
InChIKeyUDMPGQAEGXLLQG-UHFFFAOYSA-N
XLogP1.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol?
The IUPAC name of (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol (CID 15487136) is (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol.
What is the SMILES notation for (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol?
The canonical SMILES for (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol is CC1=CCCC(C)(C)OC1CO.
What is the InChIKey of (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol?
The InChIKey is UDMPGQAEGXLLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8-5-4-6-10(2,3)12-9(8)7-11/h5,9,11H,4,6-7H2,1-3H3.
What are the key properties of (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol?
(3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol has a molecular weight of 170.25 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7,7-trimethyl-5,6-dihydro-2H-oxepin-2-yl)methanol is sourced from PubChem (CID 15487136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).