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

C24H44O4 — CID 88786031

IUPAC2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol
SMILESCCCCC1(C/C=C/[C@H]2CCC[C@@H]2CCCCCC(CO)C(O)(O)O)CCC1
InChIInChI=1S/C24H44O4/c1-2-3-15-23(17-9-18-23)16-8-13-21-12-7-11-20(21)10-5-4-6-14-22(19-25)24(26,27)28/h8,13,20-22,25-28H,2-7,9-12,14-19H2,1H3/b13-8+/t20-,21+,22?/m0/s1
InChIKeyFGGBPBPNWWIDIZ-UNOFAXBVSA-N
MW396.61 g/mol
LogP4.90
Rot. Bonds14

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

2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol (PubChem CID 88786031) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol.

Molecular Properties

Compound Name2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol
PubChem CID88786031
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol
SMILESCCCCC1(C/C=C/[C@H]2CCC[C@@H]2CCCCCC(CO)C(O)(O)O)CCC1
InChIInChI=1S/C24H44O4/c1-2-3-15-23(17-9-18-23)16-8-13-21-12-7-11-20(21)10-5-4-6-14-22(19-25)24(26,27)28/h8,13,20-22,25-28H,2-7,9-12,14-19H2,1H3/b13-8+/t20-,21+,22?/m0/s1
InChIKeyFGGBPBPNWWIDIZ-UNOFAXBVSA-N
XLogP4.90
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.61
LogP ≤ 54.90
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-methyloct-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol
CID 88786211
8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one
CID 57118212
8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol
CID 54287765
trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol
CID 57092877
7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptane-1,1,1-triol
CID 22806593
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
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
8-[(1S,2S)-2-oct-1-enylcyclopentyl]-2-prop-2-enoxyoctanal
CID 88769464
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol?
The IUPAC name of 2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol (CID 88786031) is 2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol.
What is the SMILES notation for 2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol?
The canonical SMILES for 2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol is CCCCC1(C/C=C/[C@H]2CCC[C@@H]2CCCCCC(CO)C(O)(O)O)CCC1.
What is the InChIKey of 2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol?
The InChIKey is FGGBPBPNWWIDIZ-UNOFAXBVSA-N. The full InChI is InChI=1S/C24H44O4/c1-2-3-15-23(17-9-18-23)16-8-13-21-12-7-11-20(21)10-5-4-6-14-22(19-25)24(26,27)28/h8,13,20-22,25-28H,2-7,9-12,14-19H2,1H3/b13-8+/t20-,21+,22?/m0/s1.
What are the key properties of 2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol?
2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol has a molecular weight of 396.61 g/mol, XLogP of 4.90, 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-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol is sourced from PubChem (CID 88786031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).