4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid

C34H42O3S — CID 142049545

IUPAC4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid
SMILESC=C(C)CCCCC(CCc1ccccc1OCCCCCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H42O3S/c1-27(2)13-8-10-18-31(38-32-24-21-30(22-25-32)34(35)36)23-20-29-17-9-11-19-33(29)37-26-12-4-7-16-28-14-5-3-6-15-28/h3,5-6,9,11,14-15,17,19,21-22,24-25,31H,1,4,7-8,10,12-13,16,18,20,23,26H2,2H3,(H,35,36)
InChIKeyVKYZRIATVOAHHS-UHFFFAOYSA-N
MW530.77 g/mol
LogP9.41
Rot. Bonds18

About 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid

4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid (PubChem CID 142049545) has the molecular formula C34H42O3S and a molecular weight of 530.77 g/mol. Its IUPAC name is 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid
PubChem CID142049545
Molecular FormulaC34H42O3S
Molecular Weight530.77 g/mol
Exact Mass530.29
IUPAC Name4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid
SMILESC=C(C)CCCCC(CCc1ccccc1OCCCCCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H42O3S/c1-27(2)13-8-10-18-31(38-32-24-21-30(22-25-32)34(35)36)23-20-29-17-9-11-19-33(29)37-26-12-4-7-16-28-14-5-3-6-15-28/h3,5-6,9,11,14-15,17,19,21-22,24-25,31H,1,4,7-8,10,12-13,16,18,20,23,26H2,2H3,(H,35,36)
InChIKeyVKYZRIATVOAHHS-UHFFFAOYSA-N
XLogP9.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.77
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid
CID 59210772
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
7-phenyl-3-phenylsulfanylheptanoic acid
CID 18790157
3-ethyl-4-(3-ethyl-5-phenylpentoxy)benzoic acid
CID 123688652
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
4-[7-oxo-2-[2-[2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethyl]octyl]benzoic acid
CID 142049452
S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate
CID 101491815
4-[2-[2-(2-ethylphenyl)phenoxy]ethyl]benzoic acid
CID 67576442
2,6-bis(5-phenylpentoxy)phenol
CID 57224356

Frequently Asked Questions

What is the IUPAC name of 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid?
The IUPAC name of 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid (CID 142049545) is 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid is C=C(C)CCCCC(CCc1ccccc1OCCCCCc1ccccc1)Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid?
The InChIKey is VKYZRIATVOAHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O3S/c1-27(2)13-8-10-18-31(38-32-24-21-30(22-25-32)34(35)36)23-20-29-17-9-11-19-33(29)37-26-12-4-7-16-28-14-5-3-6-15-28/h3,5-6,9,11,14-15,17,19,21-22,24-25,31H,1,4,7-8,10,12-13,16,18,20,23,26H2,2H3,(H,35,36).
What are the key properties of 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid?
4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid has a molecular weight of 530.77 g/mol, XLogP of 9.41, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 142049545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).