(1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C14H22O2 — CID 10513243

IUPAC(1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC=CCC(O)C1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C14H22O2/c1-5-6-10(15)11-9-7-8-14(4,12(11)16)13(9,2)3/h5,9-11,15H,1,6-8H2,2-4H3/t9-,10?,11?,14+/m0/s1
InChIKeyMEDPVANBEOYVMC-JSRZKYIESA-N
MW222.33 g/mol
LogP2.56
Rot. Bonds3

About (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 10513243) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID10513243
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC=CCC(O)C1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C14H22O2/c1-5-6-10(15)11-9-7-8-14(4,12(11)16)13(9,2)3/h5,9-11,15H,1,6-8H2,2-4H3/t9-,10?,11?,14+/m0/s1
InChIKeyMEDPVANBEOYVMC-JSRZKYIESA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

1-(3-Hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl)ethanone
CID 12308852
1-((3S,3aR,5R,7aS)-Octahydro-3-hydroxy-7a-methyl-5-(1-methylethenyl)-3aH-inden-3a-yl)ethanone
CID 5316283
(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 14414551
(1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
CID 162800645
1-[(1S,3aS,4R,6S,7aS)-4-hydroxy-1-methyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
CID 162908021
2-(1-Hydroxy-2,2-dimethylpent-4-enyl)-3-methylcyclopentan-1-one
CID 10488674
1-[2-(Hydroxymethyl)bicyclo[2.2.1]hept-5-EN-2-YL]ethan-1-one
CID 12893798
(1S,2S,5R,6S,7R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
CID 21635652
(2R,3R,5R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one
CID 49837419
(z)-3-Ethoxycarbonyl(hydroxy)methylene-10-methylenecamphor
CID 129738390
(3aR,7aR)-3-hydroxy-3a-prop-2-enyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
CID 134930765
cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one
CID 134943737

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 10513243) is (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is C=CCC(O)C1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is MEDPVANBEOYVMC-JSRZKYIESA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-10(15)11-9-7-8-14(4,12(11)16)13(9,2)3/h5,9-11,15H,1,6-8H2,2-4H3/t9-,10?,11?,14+/m0/s1.
What are the key properties of (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10513243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).