hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate

C15H24O3 — CID 155012101

IUPAChexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCCCCOC(=O)CC1CC2C=CC1C2O
InChIInChI=1S/C15H24O3/c1-2-3-4-5-8-18-14(16)10-12-9-11-6-7-13(12)15(11)17/h6-7,11-13,15,17H,2-5,8-10H2,1H3
InChIKeyUDSSSXDBTJWEBH-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.68
Rot. Bonds7

About hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate

hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 155012101) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Namehexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID155012101
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namehexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCCCCOC(=O)CC1CC2C=CC1C2O
InChIInChI=1S/C15H24O3/c1-2-3-4-5-8-18-14(16)10-12-9-11-6-7-13(12)15(11)17/h6-7,11-13,15,17H,2-5,8-10H2,1H3
InChIKeyUDSSSXDBTJWEBH-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012007
3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 150388927
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
tetracosyl 3-phosphanylpropanoate
CID 88840795
heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate
CID 54675094
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
pentyl 3-phosphanylpropanoate
CID 59155334
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 155012101) is hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is CCCCCCOC(=O)CC1CC2C=CC1C2O.
What is the InChIKey of hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is UDSSSXDBTJWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-2-3-4-5-8-18-14(16)10-12-9-11-6-7-13(12)15(11)17/h6-7,11-13,15,17H,2-5,8-10H2,1H3.
What are the key properties of hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 252.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 155012101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).