1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol

C12H22O2 — CID 114855056

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol
SMILESCOCCCC(O)C1CC2CCC1C2
InChIInChI=1S/C12H22O2/c1-14-6-2-3-12(13)11-8-9-4-5-10(11)7-9/h9-13H,2-8H2,1H3
InChIKeySMWFFQZKPKFYRK-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.21
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol

1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol (PubChem CID 114855056) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol
PubChem CID114855056
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol
SMILESCOCCCC(O)C1CC2CCC1C2
InChIInChI=1S/C12H22O2/c1-14-6-2-3-12(13)11-8-9-4-5-10(11)7-9/h9-13H,2-8H2,1H3
InChIKeySMWFFQZKPKFYRK-UHFFFAOYSA-N
XLogP2.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-adamantyl)-5-methoxypentan-1-ol
CID 112754849
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 134975675
(1R)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 130127391
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxy-1-N-methylpentane-1,2-diamine
CID 81101889
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
CID 113218356
4-methoxy-1-(thian-2-yl)butan-1-ol
CID 114854963
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-methoxypropyl)acetamide
CID 60641272
1-(2-bicyclo[2.2.2]octanyl)propan-1-ol
CID 130126580
2-(6-methylheptan-2-yl)bicyclo[2.2.1]heptane
CID 91611699
(1R,2S,4S)-N-(3-methoxypropyl)bicyclo[2.2.1]heptan-2-amine
CID 6594927
2-(azetidin-1-yl)-1-(2-bicyclo[2.2.1]heptanyl)ethanol
CID 130756519
amino(2-bicyclo[2.2.1]heptanyl)methanol
CID 166969475

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol (CID 114855056) is 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol is COCCCC(O)C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol?
The InChIKey is SMWFFQZKPKFYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-14-6-2-3-12(13)11-8-9-4-5-10(11)7-9/h9-13H,2-8H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol?
1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-methoxybutan-1-ol is sourced from PubChem (CID 114855056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).