3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C19H28O4 — CID 165362786

IUPAC3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCCC(C)CC(C)(C)C)ccc1O
InChIInChI=1S/C19H28O4/c1-14(13-19(2,3)4)10-11-23-18(21)9-7-15-6-8-16(20)17(12-15)22-5/h6-9,12,14,20H,10-11,13H2,1-5H3
InChIKeyGBNDSGGXMRTKOC-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.42
Rot. Bonds7

About 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 165362786) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID165362786
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCCC(C)CC(C)(C)C)ccc1O
InChIInChI=1S/C19H28O4/c1-14(13-19(2,3)4)10-11-23-18(21)9-7-15-6-8-16(20)17(12-15)22-5/h6-9,12,14,20H,10-11,13H2,1-5H3
InChIKeyGBNDSGGXMRTKOC-UHFFFAOYSA-N
XLogP4.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
CID 54470093
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162830856
2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5165214
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 165362786) is 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCCC(C)CC(C)(C)C)ccc1O.
What is the InChIKey of 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is GBNDSGGXMRTKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-14(13-19(2,3)4)10-11-23-18(21)9-7-15-6-8-16(20)17(12-15)22-5/h6-9,12,14,20H,10-11,13H2,1-5H3.
What are the key properties of 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 320.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 165362786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).