2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol

C22H42O4 — CID 88786211

IUPAC2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol
SMILESCCCCCC(C)/C=C/[C@H]1CCC[C@@H]1CCCCCC(CO)C(O)(O)O
InChIInChI=1S/C22H42O4/c1-3-4-6-10-18(2)15-16-20-13-9-12-19(20)11-7-5-8-14-21(17-23)22(24,25)26/h15-16,18-21,23-26H,3-14,17H2,1-2H3/b16-15+/t18?,19-,20+,21?/m0/s1
InChIKeyGEKQNQUPPOHAHQ-WCNLFWCSSA-N
MW370.57 g/mol
LogP4.36
Rot. Bonds14

About 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol

2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol (PubChem CID 88786211) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol.

Molecular Properties

Compound Name2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol
PubChem CID88786211
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol
SMILESCCCCCC(C)/C=C/[C@H]1CCC[C@@H]1CCCCCC(CO)C(O)(O)O
InChIInChI=1S/C22H42O4/c1-3-4-6-10-18(2)15-16-20-13-9-12-19(20)11-7-5-8-14-21(17-23)22(24,25)26/h15-16,18-21,23-26H,3-14,17H2,1-2H3/b16-15+/t18?,19-,20+,21?/m0/s1
InChIKeyGEKQNQUPPOHAHQ-WCNLFWCSSA-N
XLogP4.36
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol
CID 88786031
7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptane-1,1,1-triol
CID 22806593
9-methyloctadec-10-enylcyclobutane
CID 123534586
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate
CID 154143928
(Z)-2-methyl-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 70607428
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol
CID 54492785

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol?
The IUPAC name of 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol (CID 88786211) is 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol.
What is the SMILES notation for 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol?
The canonical SMILES for 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol is CCCCCC(C)/C=C/[C@H]1CCC[C@@H]1CCCCCC(CO)C(O)(O)O.
What is the InChIKey of 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol?
The InChIKey is GEKQNQUPPOHAHQ-WCNLFWCSSA-N. The full InChI is InChI=1S/C22H42O4/c1-3-4-6-10-18(2)15-16-20-13-9-12-19(20)11-7-5-8-14-21(17-23)22(24,25)26/h15-16,18-21,23-26H,3-14,17H2,1-2H3/b16-15+/t18?,19-,20+,21?/m0/s1.
What are the key properties of 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol?
2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol has a molecular weight of 370.57 g/mol, XLogP of 4.36, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S,2S)-2-[(E)-3-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol is sourced from PubChem (CID 88786211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).