(4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol

C18H32O2 — CID 2855245

IUPAC(4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
SMILESCCCCCCC1OCC2(CO)C(C)C=C(C)C1C2C
InChIInChI=1S/C18H32O2/c1-5-6-7-8-9-16-17-13(2)10-14(3)18(11-19,12-20-16)15(17)4/h10,14-17,19H,5-9,11-12H2,1-4H3
InChIKeyAUOVKGKQXRJJTJ-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.18
Rot. Bonds6

About (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol

(4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol (PubChem CID 2855245) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol.

Molecular Properties

Compound Name(4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
PubChem CID2855245
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
SMILESCCCCCCC1OCC2(CO)C(C)C=C(C)C1C2C
InChIInChI=1S/C18H32O2/c1-5-6-7-8-9-16-17-13(2)10-14(3)18(11-19,12-20-16)15(17)4/h10,14-17,19H,5-9,11-12H2,1-4H3
InChIKeyAUOVKGKQXRJJTJ-UHFFFAOYSA-N
XLogP4.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Neodolabellane
CID 162965119
(6,8,9-Trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-enyl)methan-1-ol
CID 3110827
Methanol, [6,8,9-trimethyl-4-(1-propenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]-
CID 5335376
Cambridge id 5611363
CID 2855385
(6,8,9-Trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
CID 3110828
[6,8,9-Trimethyl-4-(1-methylethylidene)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 3115156
4-Fluoro-5-(3-hydroxypropyl)-6,6-dimethyl-4-(oxan-2-yl)cyclohex-2-en-1-ol
CID 68792071
6-Fluoro-4-[5-(hydroxymethyl)-4,4-dimethyl-8-(4-methylpent-3-enyl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]cyclohexa-1,5-dien-1-ol
CID 169618469
(4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol
CID 134906146
9-(Methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-ol
CID 138966378
2-((1S,2R,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)-2-methylpropan-1-ol
CID 16395374
Acetic acid, 6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-ylmethyl ester
CID 539511

Frequently Asked Questions

What is the IUPAC name of (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol?
The IUPAC name of (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol (CID 2855245) is (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol.
What is the SMILES notation for (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol?
The canonical SMILES for (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol is CCCCCCC1OCC2(CO)C(C)C=C(C)C1C2C.
What is the InChIKey of (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol?
The InChIKey is AUOVKGKQXRJJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-6-7-8-9-16-17-13(2)10-14(3)18(11-19,12-20-16)15(17)4/h10,14-17,19H,5-9,11-12H2,1-4H3.
What are the key properties of (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol?
(4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol has a molecular weight of 280.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol is sourced from PubChem (CID 2855245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).