(E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid

C31H50O6 — CID 154502988

IUPAC(E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCCCCCCCCCC(OC(=O)C(C)(C)CC)c1cc(C)cc(C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C31H50O6/c1-7-9-10-11-12-13-14-15-28(37-30(36)31(5,6)8-2)27-19-22(3)18-23(4)26(27)17-16-24(32)20-25(33)21-29(34)35/h16-19,24-25,28,32-33H,7-15,20-21H2,1-6H3,(H,34,35)/b17-16+/t24-,25-,28?/m1/s1
InChIKeyPCYSRDSFNFXYKE-FVZWBEFESA-N
MW518.74 g/mol
LogP7.06
Rot. Bonds18

About (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 154502988) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID154502988
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name(E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCCCCCCCCCC(OC(=O)C(C)(C)CC)c1cc(C)cc(C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C31H50O6/c1-7-9-10-11-12-13-14-15-28(37-30(36)31(5,6)8-2)27-19-22(3)18-23(4)26(27)17-16-24(32)20-25(33)21-29(34)35/h16-19,24-25,28,32-33H,7-15,20-21H2,1-6H3,(H,34,35)/b17-16+/t24-,25-,28?/m1/s1
InChIKeyPCYSRDSFNFXYKE-FVZWBEFESA-N
XLogP7.06
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 57101076
(3R,5R)-3,5-dihydroxydocosanoic acid
CID 102203188
(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 18637903
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
(3R)-3,8-dihydroxytetradec-5-enoic acid
CID 57012260
3-hydroxyoctanoic acid
CID 159718411
N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide
CID 22086135
1-(2,4,6-trimethylphenyl)heptan-1-ol
CID 65148082
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate
CID 54417663
(2S)-2-amino-3-(2,4-dimethyl-6-tetradecan-2-ylphenyl)propanoic acid
CID 68811760

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid (CID 154502988) is (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid is CCCCCCCCCC(OC(=O)C(C)(C)CC)c1cc(C)cc(C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is PCYSRDSFNFXYKE-FVZWBEFESA-N. The full InChI is InChI=1S/C31H50O6/c1-7-9-10-11-12-13-14-15-28(37-30(36)31(5,6)8-2)27-19-22(3)18-23(4)26(27)17-16-24(32)20-25(33)21-29(34)35/h16-19,24-25,28,32-33H,7-15,20-21H2,1-6H3,(H,34,35)/b17-16+/t24-,25-,28?/m1/s1.
What are the key properties of (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 518.74 g/mol, XLogP of 7.06, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 154502988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).