1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol

C22H38O2 — CID 70370709

IUPAC1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol
SMILESCCCCC=CCC1C(C=CC(O)CCCCC)C2CC1(C)CO2
InChIInChI=1S/C22H38O2/c1-4-6-8-9-11-13-20-19(21-16-22(20,3)17-24-21)15-14-18(23)12-10-7-5-2/h9,11,14-15,18-21,23H,4-8,10,12-13,16-17H2,1-3H3
InChIKeyDBKOPMAPIZKOSI-UHFFFAOYSA-N
MW334.54 g/mol
LogP5.66
Rot. Bonds11

About 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol

1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol (PubChem CID 70370709) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol.

Molecular Properties

Compound Name1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol
PubChem CID70370709
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol
SMILESCCCCC=CCC1C(C=CC(O)CCCCC)C2CC1(C)CO2
InChIInChI=1S/C22H38O2/c1-4-6-8-9-11-13-20-19(21-16-22(20,3)17-24-21)15-14-18(23)12-10-7-5-2/h9,11,14-15,18-21,23H,4-8,10,12-13,16-17H2,1-3H3
InChIKeyDBKOPMAPIZKOSI-UHFFFAOYSA-N
XLogP5.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.66
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'}

Analyze 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675174
(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675175
methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 70354289
2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
CID 67857327
7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
CID 70607834
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
icosa-7,15-diene-6,9-diol
CID 57175111
(Z)-7-[6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 16760624
(Z)-7-[(1R,4S,5S,6R)-6-[(E)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 177389976
(Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid
CID 10429873
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 58351123
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226

Frequently Asked Questions

What is the IUPAC name of 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol?
The IUPAC name of 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol (CID 70370709) is 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol.
What is the SMILES notation for 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol?
The canonical SMILES for 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol is CCCCC=CCC1C(C=CC(O)CCCCC)C2CC1(C)CO2.
What is the InChIKey of 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol?
The InChIKey is DBKOPMAPIZKOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-4-6-8-9-11-13-20-19(21-16-22(20,3)17-24-21)15-14-18(23)12-10-7-5-2/h9,11,14-15,18-21,23H,4-8,10,12-13,16-17H2,1-3H3.
What are the key properties of 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol?
1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol has a molecular weight of 334.54 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol is sourced from PubChem (CID 70370709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).