(E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol

C16H24O — CID 156683048

IUPAC(E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol
SMILESCC(C)=CC1CC(/C=C/CCO)C2C=CCC12
InChIInChI=1S/C16H24O/c1-12(2)10-14-11-13(6-3-4-9-17)15-7-5-8-16(14)15/h3,5-7,10,13-17H,4,8-9,11H2,1-2H3/b6-3+
InChIKeyLLYJQXFZJQJJCC-ZZXKWVIFSA-N
MW232.37 g/mol
LogP3.72
Rot. Bonds4

About (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol

(E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol (PubChem CID 156683048) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol
PubChem CID156683048
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol
SMILESCC(C)=CC1CC(/C=C/CCO)C2C=CCC12
InChIInChI=1S/C16H24O/c1-12(2)10-14-11-13(6-3-4-9-17)15-7-5-8-16(14)15/h3,5-7,10,13-17H,4,8-9,11H2,1-2H3/b6-3+
InChIKeyLLYJQXFZJQJJCC-ZZXKWVIFSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane
CID 11032177
(1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
CID 176762705
1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
CID 161165849
1-ethenyl-3-[(Z)-2-[4-ethenyl-2,3-bis[(E)-2-(3-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethenyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
CID 164775813
[9-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]dec-3-enyl]methanol
CID 15508536
3-methyl-4-(8-tricyclo[5.2.1.02,6]dec-3-enyl)but-3-en-2-ol
CID 66880149
3-pent-1-enylcyclobutene
CID 174814530
6,7-dimethyl-4-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-1H-indene
CID 71410515
3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 101030907
[(1S,2R)-2-(2-methylprop-1-enyl)cyclopropyl]methanol
CID 118546656
8,9-diethyltricyclo[5.2.1.02,6]dec-3-ene
CID 59653739
1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 159823803

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol?
The IUPAC name of (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol (CID 156683048) is (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol.
What is the SMILES notation for (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol?
The canonical SMILES for (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol is CC(C)=CC1CC(/C=C/CCO)C2C=CCC12.
What is the InChIKey of (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol?
The InChIKey is LLYJQXFZJQJJCC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H24O/c1-12(2)10-14-11-13(6-3-4-9-17)15-7-5-8-16(14)15/h3,5-7,10,13-17H,4,8-9,11H2,1-2H3/b6-3+.
What are the key properties of (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol?
(E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol has a molecular weight of 232.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol is sourced from PubChem (CID 156683048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).