(5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid

C19H20Cl2O4 — CID 90059475

IUPAC(5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid
SMILESO=C(O)CCC[C@H](O)/C=C/C=C/[C@H](O)CC#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2O4/c20-17-12-11-14(13-18(17)21)5-3-8-15(22)6-1-2-7-16(23)9-4-10-19(24)25/h1-2,6-7,11-13,15-16,22-23H,4,8-10H2,(H,24,25)/b6-1+,7-2+/t15-,16+/m0/s1
InChIKeyRSSXIWNYBWHIBT-RINYAVKVSA-N
MW383.27 g/mol
LogP3.82
Rot. Bonds8

About (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid

(5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid (PubChem CID 90059475) has the molecular formula C19H20Cl2O4 and a molecular weight of 383.27 g/mol. Its IUPAC name is (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid.

Molecular Properties

Compound Name(5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid
PubChem CID90059475
Molecular FormulaC19H20Cl2O4
Molecular Weight383.27 g/mol
Exact Mass382.07
IUPAC Name(5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid
SMILESO=C(O)CCC[C@H](O)/C=C/C=C/[C@H](O)CC#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2O4/c20-17-12-11-14(13-18(17)21)5-3-8-15(22)6-1-2-7-16(23)9-4-10-19(24)25/h1-2,6-7,11-13,15-16,22-23H,4,8-10H2,(H,24,25)/b6-1+,7-2+/t15-,16+/m0/s1
InChIKeyRSSXIWNYBWHIBT-RINYAVKVSA-N
XLogP3.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid?
The IUPAC name of (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid (CID 90059475) is (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid.
What is the SMILES notation for (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid?
The canonical SMILES for (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid is O=C(O)CCC[C@H](O)/C=C/C=C/[C@H](O)CC#Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid?
The InChIKey is RSSXIWNYBWHIBT-RINYAVKVSA-N. The full InChI is InChI=1S/C19H20Cl2O4/c20-17-12-11-14(13-18(17)21)5-3-8-15(22)6-1-2-7-16(23)9-4-10-19(24)25/h1-2,6-7,11-13,15-16,22-23H,4,8-10H2,(H,24,25)/b6-1+,7-2+/t15-,16+/m0/s1.
What are the key properties of (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid?
(5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid has a molecular weight of 383.27 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid is sourced from PubChem (CID 90059475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).