(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane

C22H38ClFO4 — CID 143845902

IUPAC(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane
SMILESCC(O)CCC[C@H](O)/C=C/C1[C@@H](C/C=C\CCCC(=O)O)C(Cl)C[C@H]1C.CF
InChIInChI=1S/C21H35ClO4.CH3F/c1-15-14-20(22)19(10-5-3-4-6-11-21(25)26)18(15)13-12-17(24)9-7-8-16(2)23;1-2/h3,5,12-13,15-20,23-24H,4,6-11,14H2,1-2H3,(H,25,26);1H3/b5-3-,13-12+;/t15-,16?,17+,18?,19-,20?;/m1./s1
InChIKeyJAJDLBWVYRBGFC-HDYDMYARSA-N
MW420.99 g/mol
LogP5.12
Rot. Bonds12

About (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane

(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane (PubChem CID 143845902) has the molecular formula C22H38ClFO4 and a molecular weight of 420.99 g/mol. Its IUPAC name is (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane.

Molecular Properties

Compound Name(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane
PubChem CID143845902
Molecular FormulaC22H38ClFO4
Molecular Weight420.99 g/mol
Exact Mass420.24
IUPAC Name(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane
SMILESCC(O)CCC[C@H](O)/C=C/C1[C@@H](C/C=C\CCCC(=O)O)C(Cl)C[C@H]1C.CF
InChIInChI=1S/C21H35ClO4.CH3F/c1-15-14-20(22)19(10-5-3-4-6-11-21(25)26)18(15)13-12-17(24)9-7-8-16(2)23;1-2/h3,5,12-13,15-20,23-24H,4,6-11,14H2,1-2H3,(H,25,26);1H3/b5-3-,13-12+;/t15-,16?,17+,18?,19-,20?;/m1./s1
InChIKeyJAJDLBWVYRBGFC-HDYDMYARSA-N
XLogP5.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bromomethane;(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid
CID 143845916
7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67018006
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
7-[(1R,2R,3R,5R)-2-[(8S)-3,8-dihydroxynon-1-enyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91362064
(E)-7-[6-[(E)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 134159941
(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 143845917
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937871
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane?
The IUPAC name of (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane (CID 143845902) is (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane.
What is the SMILES notation for (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane?
The canonical SMILES for (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane is CC(O)CCC[C@H](O)/C=C/C1[C@@H](C/C=C\CCCC(=O)O)C(Cl)C[C@H]1C.CF.
What is the InChIKey of (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane?
The InChIKey is JAJDLBWVYRBGFC-HDYDMYARSA-N. The full InChI is InChI=1S/C21H35ClO4.CH3F/c1-15-14-20(22)19(10-5-3-4-6-11-21(25)26)18(15)13-12-17(24)9-7-8-16(2)23;1-2/h3,5,12-13,15-20,23-24H,4,6-11,14H2,1-2H3,(H,25,26);1H3/b5-3-,13-12+;/t15-,16?,17+,18?,19-,20?;/m1./s1.
What are the key properties of (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane?
(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane has a molecular weight of 420.99 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane is sourced from PubChem (CID 143845902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).