1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid

C22H31ClO6 — CID 177175760

IUPAC1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid
SMILESC=CC(O)COc1cccc(Cl)c1.O=C(O)CCC/C=C\CC1CC(O)CC1O
InChIInChI=1S/C12H20O4.C10H11ClO2/c13-10-7-9(11(14)8-10)5-3-1-2-4-6-12(15)16;1-2-9(12)7-13-10-5-3-4-8(11)6-10/h1,3,9-11,13-14H,2,4-8H2,(H,15,16);2-6,9,12H,1,7H2/b3-1-;
InChIKeySNPJEGKPZXMWMJ-SPNQZIMRSA-N
MW426.94 g/mol
LogP3.59
Rot. Bonds10

About 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid

1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid (PubChem CID 177175760) has the molecular formula C22H31ClO6 and a molecular weight of 426.94 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid.

Molecular Properties

Compound Name1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid
PubChem CID177175760
Molecular FormulaC22H31ClO6
Molecular Weight426.94 g/mol
Exact Mass426.18
IUPAC Name1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid
SMILESC=CC(O)COc1cccc(Cl)c1.O=C(O)CCC/C=C\CC1CC(O)CC1O
InChIInChI=1S/C12H20O4.C10H11ClO2/c13-10-7-9(11(14)8-10)5-3-1-2-4-6-12(15)16;1-2-9(12)7-13-10-5-3-4-8(11)6-10/h1,3,9-11,13-14H,2,4-8H2,(H,15,16);2-6,9,12H,1,7H2/b3-1-;
InChIKeySNPJEGKPZXMWMJ-SPNQZIMRSA-N
XLogP3.59
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6438715
(Z)-7-[(1R,2S,4S)-2,4-dihydroxycyclopentyl]hept-5-enoic acid
CID 118934373
7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 91238946
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
CID 66887843
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 6436637
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 124780932

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid?
The IUPAC name of 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid (CID 177175760) is 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid.
What is the SMILES notation for 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid?
The canonical SMILES for 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid is C=CC(O)COc1cccc(Cl)c1.O=C(O)CCC/C=C\CC1CC(O)CC1O.
What is the InChIKey of 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid?
The InChIKey is SNPJEGKPZXMWMJ-SPNQZIMRSA-N. The full InChI is InChI=1S/C12H20O4.C10H11ClO2/c13-10-7-9(11(14)8-10)5-3-1-2-4-6-12(15)16;1-2-9(12)7-13-10-5-3-4-8(11)6-10/h1,3,9-11,13-14H,2,4-8H2,(H,15,16);2-6,9,12H,1,7H2/b3-1-;.
What are the key properties of 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid?
1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid has a molecular weight of 426.94 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid is sourced from PubChem (CID 177175760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).