(E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol

C24H42O2 — CID 10172424

IUPAC(E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol
SMILESCCCCCC(O)/C=C/C1CC2CC(C1C/C=C/CCCCO)C2(C)C
InChIInChI=1S/C24H42O2/c1-4-5-9-12-21(26)15-14-19-17-20-18-23(24(20,2)3)22(19)13-10-7-6-8-11-16-25/h7,10,14-15,19-23,25-26H,4-6,8-9,11-13,16-18H2,1-3H3/b10-7+,15-14+
InChIKeyFAHFOJFOFVXQAX-YFLNMOBYSA-N
MW362.60 g/mol
LogP5.89
Rot. Bonds12

About (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol

(E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol (PubChem CID 10172424) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol
PubChem CID10172424
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name(E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol
SMILESCCCCCC(O)/C=C/C1CC2CC(C1C/C=C/CCCCO)C2(C)C
InChIInChI=1S/C24H42O2/c1-4-5-9-12-21(26)15-14-19-17-20-18-23(24(20,2)3)22(19)13-10-7-6-8-11-16-25/h7,10,14-15,19-23,25-26H,4-6,8-9,11-13,16-18H2,1-3H3/b10-7+,15-14+
InChIKeyFAHFOJFOFVXQAX-YFLNMOBYSA-N
XLogP5.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
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 (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 166640030
(Z)-7-[(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 133126732
1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol
CID 91151253
3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid
CID 23392652
(E)-octadec-6-ene-1,8-diol
CID 10265918
octacos-10-ene-1,12-diol
CID 86172609
(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid
CID 59915121
(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 5353250
7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 90849937
7-[3-(3-hydroxyoct-1-enyl)-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 74047087
(Z)-7-[(2R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 158420141
(16R)-icosa-5,14-diene-1,16-diol
CID 91200816

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol?
The IUPAC name of (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol (CID 10172424) is (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol.
What is the SMILES notation for (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol?
The canonical SMILES for (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol is CCCCCC(O)/C=C/C1CC2CC(C1C/C=C/CCCCO)C2(C)C.
What is the InChIKey of (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol?
The InChIKey is FAHFOJFOFVXQAX-YFLNMOBYSA-N. The full InChI is InChI=1S/C24H42O2/c1-4-5-9-12-21(26)15-14-19-17-20-18-23(24(20,2)3)22(19)13-10-7-6-8-11-16-25/h7,10,14-15,19-23,25-26H,4-6,8-9,11-13,16-18H2,1-3H3/b10-7+,15-14+.
What are the key properties of (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol?
(E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol has a molecular weight of 362.60 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol is sourced from PubChem (CID 10172424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).