(Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid

C14H22O3S — CID 59977211

IUPAC(Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid
SMILESCC(O)/C=C/C=C\CSC/C=C\CCCC(=O)O
InChIInChI=1S/C14H22O3S/c1-13(15)9-5-4-8-12-18-11-7-3-2-6-10-14(16)17/h3-5,7-9,13,15H,2,6,10-12H2,1H3,(H,16,17)/b7-3-,8-4-,9-5+
InChIKeyBMZDTQQNFWDCPH-SOWBGYEJSA-N
MW270.39 g/mol
LogP3.02
Rot. Bonds10

About (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid

(Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid (PubChem CID 59977211) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid
PubChem CID59977211
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name(Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid
SMILESCC(O)/C=C/C=C\CSC/C=C\CCCC(=O)O
InChIInChI=1S/C14H22O3S/c1-13(15)9-5-4-8-12-18-11-7-3-2-6-10-14(16)17/h3-5,7-9,13,15H,2,6,10-12H2,1H3,(H,16,17)/b7-3-,8-4-,9-5+
InChIKeyBMZDTQQNFWDCPH-SOWBGYEJSA-N
XLogP3.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E,11E,13E)-15-hydroxyhexadeca-5,11,13-trienoic acid
CID 20579712
(9Z,11E,13S)-13-hydroxytetradeca-9,11-dienoic acid
CID 12988295
(E)-7-[2-[(2E,4E)-6-hydroxyhepta-2,4-dienyl]cyclopropyl]hept-5-enoic acid
CID 20579782
(2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid
CID 12988297
8-methylnon-5-enoic acid
CID 73188771
(5E,7E)-nona-5,7-dienoic acid
CID 5312593
(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(5E,9E)-15-methylhexadeca-5,9-dienoic acid
CID 20847618
(4Z,6E,10Z,12E,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 11667680
(4Z,6E,10Z,12Z,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 25020398
(4E,6E)-8-methylnona-4,6-dienoic acid
CID 169444513

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid?
The IUPAC name of (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid (CID 59977211) is (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid is CC(O)/C=C/C=C\CSC/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid?
The InChIKey is BMZDTQQNFWDCPH-SOWBGYEJSA-N. The full InChI is InChI=1S/C14H22O3S/c1-13(15)9-5-4-8-12-18-11-7-3-2-6-10-14(16)17/h3-5,7-9,13,15H,2,6,10-12H2,1H3,(H,16,17)/b7-3-,8-4-,9-5+.
What are the key properties of (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid?
(Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid has a molecular weight of 270.39 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid is sourced from PubChem (CID 59977211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).