[5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate

C35H56O5 — CID 150966247

IUPAC[5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cc(O)c2c(c1)OC(C)(CC(=O)C=C(C)C)CC2
InChIInChI=1S/C35H56O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(38)39-27-29-24-32(37)31-21-22-35(4,40-33(31)25-29)26-30(36)23-28(2)3/h23-25,37H,5-22,26-27H2,1-4H3
InChIKeyLNDJPDWWQCGBNN-UHFFFAOYSA-N
MW556.83 g/mol
LogP9.71
Rot. Bonds21

About [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate

[5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate (PubChem CID 150966247) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate.

Molecular Properties

Compound Name[5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
PubChem CID150966247
Molecular FormulaC35H56O5
Molecular Weight556.83 g/mol
Exact Mass556.41
IUPAC Name[5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cc(O)c2c(c1)OC(C)(CC(=O)C=C(C)C)CC2
InChIInChI=1S/C35H56O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(38)39-27-29-24-32(37)31-21-22-35(4,40-33(31)25-29)26-30(36)23-28(2)3/h23-25,37H,5-22,26-27H2,1-4H3
InChIKeyLNDJPDWWQCGBNN-UHFFFAOYSA-N
XLogP9.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
CID 163047083
[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate
CID 163005590
(5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate
CID 155476186
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105
(3,5-dihexylphenyl)methyl 8-aminooctanoate
CID 169107640
benzyl heptadecanoate
CID 522569
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
(4-propylphenyl)methyl decanoate
CID 23119708
(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate
CID 166142956
(3-dodecoxy-5-octadecoxyphenyl)methyl 4-bromobutanoate
CID 166142824

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate?
The IUPAC name of [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate (CID 150966247) is [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate.
What is the SMILES notation for [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate?
The canonical SMILES for [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCc1cc(O)c2c(c1)OC(C)(CC(=O)C=C(C)C)CC2.
What is the InChIKey of [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate?
The InChIKey is LNDJPDWWQCGBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(38)39-27-29-24-32(37)31-21-22-35(4,40-33(31)25-29)26-30(36)23-28(2)3/h23-25,37H,5-22,26-27H2,1-4H3.
What are the key properties of [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate?
[5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate has a molecular weight of 556.83 g/mol, XLogP of 9.71, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate is sourced from PubChem (CID 150966247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).