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

C16H28O2 — CID 4518414

IUPAC(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
SMILESCCCCC1OCC2(CO)C(C)C=C(C)C1C2C
InChIInChI=1S/C16H28O2/c1-5-6-7-14-15-11(2)8-12(3)16(9-17,10-18-14)13(15)4/h8,12-15,17H,5-7,9-10H2,1-4H3
InChIKeyIBXIFLWBHMUGQF-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.40
Rot. Bonds4

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

(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol (PubChem CID 4518414) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol.

Molecular Properties

Compound Name(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
PubChem CID4518414
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
SMILESCCCCC1OCC2(CO)C(C)C=C(C)C1C2C
InChIInChI=1S/C16H28O2/c1-5-6-7-14-15-11(2)8-12(3)16(9-17,10-18-14)13(15)4/h8,12-15,17H,5-7,9-10H2,1-4H3
InChIKeyIBXIFLWBHMUGQF-UHFFFAOYSA-N
XLogP3.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6575134
[(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 98134297
[(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 18397702
[(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6955037
[(1S,4S,5S,8R,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6544665
[(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 7075403
[(1R,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 18397701
[(1R,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 124867458
2-[(1S,2R,5R,6S,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124719168
[(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 25420330
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 98656621
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 50897958

Frequently Asked Questions

What is the IUPAC name of (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol?
The IUPAC name of (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol (CID 4518414) is (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol.
What is the SMILES notation for (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol?
The canonical SMILES for (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol is CCCCC1OCC2(CO)C(C)C=C(C)C1C2C.
What is the InChIKey of (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol?
The InChIKey is IBXIFLWBHMUGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-6-7-14-15-11(2)8-12(3)16(9-17,10-18-14)13(15)4/h8,12-15,17H,5-7,9-10H2,1-4H3.
What are the key properties of (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol?
(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol has a molecular weight of 252.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol is sourced from PubChem (CID 4518414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).