(Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid

C22H37FO4 — CID 18642946

IUPAC(Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid
SMILESCCCCC(C)C/C=C/[C@@H]1[C@@H](C/C(C)=C\CCC(O)(O)C(=O)O)CC[C@H]1F
InChIInChI=1S/C22H37FO4/c1-4-5-8-16(2)9-6-11-19-18(12-13-20(19)23)15-17(3)10-7-14-22(26,27)21(24)25/h6,10-11,16,18-20,26-27H,4-5,7-9,12-15H2,1-3H3,(H,24,25)/b11-6+,17-10-/t16?,18-,19-,20-/m1/s1
InChIKeyPFZOOZIIUVSPKD-MQVWDFKISA-N
MW384.53 g/mol
LogP5.01
Rot. Bonds12

About (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid

(Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid (PubChem CID 18642946) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid
PubChem CID18642946
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Name(Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid
SMILESCCCCC(C)C/C=C/[C@@H]1[C@@H](C/C(C)=C\CCC(O)(O)C(=O)O)CC[C@H]1F
InChIInChI=1S/C22H37FO4/c1-4-5-8-16(2)9-6-11-19-18(12-13-20(19)23)15-17(3)10-7-14-22(26,27)21(24)25/h6,10-11,16,18-20,26-27H,4-5,7-9,12-15H2,1-3H3,(H,24,25)/b11-6+,17-10-/t16?,18-,19-,20-/m1/s1
InChIKeyPFZOOZIIUVSPKD-MQVWDFKISA-N
XLogP5.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid (CID 18642946) is (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid is CCCCC(C)C/C=C/[C@@H]1[C@@H](C/C(C)=C\CCC(O)(O)C(=O)O)CC[C@H]1F.
What is the InChIKey of (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid?
The InChIKey is PFZOOZIIUVSPKD-MQVWDFKISA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-5-8-16(2)9-6-11-19-18(12-13-20(19)23)15-17(3)10-7-14-22(26,27)21(24)25/h6,10-11,16,18-20,26-27H,4-5,7-9,12-15H2,1-3H3,(H,24,25)/b11-6+,17-10-/t16?,18-,19-,20-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid?
(Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid has a molecular weight of 384.53 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R)-3-fluoro-2-[(E)-4-methyloct-1-enyl]cyclopentyl]-2,2-dihydroxy-6-methylhept-5-enoic acid is sourced from PubChem (CID 18642946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).