hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate

C24H40O4 — CID 144624388

IUPAChexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate
SMILESC/C(=C\O)CC(CC(C)C)OC(=O)C(CO)c1ccccc1.CCCCCC
InChIInChI=1S/C18H26O4.C6H14/c1-13(2)9-16(10-14(3)11-19)22-18(21)17(12-20)15-7-5-4-6-8-15;1-3-5-6-4-2/h4-8,11,13,16-17,19-20H,9-10,12H2,1-3H3;3-6H2,1-2H3/b14-11+;
InChIKeyXXCWAVSOHXIFPQ-JHGYPSGKSA-N
MW392.58 g/mol
LogP6.16
Rot. Bonds11

About hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate

hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 144624388) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namehexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID144624388
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namehexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate
SMILESC/C(=C\O)CC(CC(C)C)OC(=O)C(CO)c1ccccc1.CCCCCC
InChIInChI=1S/C18H26O4.C6H14/c1-13(2)9-16(10-14(3)11-19)22-18(21)17(12-20)15-7-5-4-6-8-15;1-3-5-6-4-2/h4-8,11,13,16-17,19-20H,9-10,12H2,1-3H3;3-6H2,1-2H3/b14-11+;
InChIKeyXXCWAVSOHXIFPQ-JHGYPSGKSA-N
XLogP6.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971
N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate
CID 155594508
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426
propan-2-yl 2-phenylheptanoate
CID 11075819
2-methyl-4-phenyldecan-5-one
CID 175352694
1-phenylethyl 2-methyloctanoate
CID 121241177
1-phenylethyl 2-butyloctanoate
CID 129279140
1-phenylethyl 2-amino-4-methylpentanoate
CID 61277659
1-hydroxy-2-phenylnon-4-en-3-one
CID 174733237
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
methyl 2-phenylheptanoate
CID 143443478

Frequently Asked Questions

What is the IUPAC name of hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate (CID 144624388) is hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate is C/C(=C\O)CC(CC(C)C)OC(=O)C(CO)c1ccccc1.CCCCCC.
What is the InChIKey of hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is XXCWAVSOHXIFPQ-JHGYPSGKSA-N. The full InChI is InChI=1S/C18H26O4.C6H14/c1-13(2)9-16(10-14(3)11-19)22-18(21)17(12-20)15-7-5-4-6-8-15;1-3-5-6-4-2/h4-8,11,13,16-17,19-20H,9-10,12H2,1-3H3;3-6H2,1-2H3/b14-11+;.
What are the key properties of hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate?
hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 392.58 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 144624388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).