3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

C30H44O4 — CID 87788090

IUPAC3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(O)(/C=C(\C)c1ccc(C(CC)(CC)c2ccc(OCC(O)CO)c(C)c2)cc1C)CC
InChIInChI=1S/C30H44O4/c1-8-29(33,9-2)18-23(7)27-14-12-24(16-21(27)5)30(10-3,11-4)25-13-15-28(22(6)17-25)34-20-26(32)19-31/h12-18,26,31-33H,8-11,19-20H2,1-7H3/b23-18+
InChIKeyVHHOWZRKIXMSLA-PTGBLXJZSA-N
MW468.68 g/mol
LogP6.10
Rot. Bonds12

About 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 87788090) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
PubChem CID87788090
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(O)(/C=C(\C)c1ccc(C(CC)(CC)c2ccc(OCC(O)CO)c(C)c2)cc1C)CC
InChIInChI=1S/C30H44O4/c1-8-29(33,9-2)18-23(7)27-14-12-24(16-21(27)5)30(10-3,11-4)25-13-15-28(22(6)17-25)34-20-26(32)19-31/h12-18,26,31-33H,8-11,19-20H2,1-7H3/b23-18+
InChIKeyVHHOWZRKIXMSLA-PTGBLXJZSA-N
XLogP6.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3-[4-(4-ethyl-4-hydroxyhex-2-en-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334847
(2S)-3-[4-[3-[4-[(Z)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334841
(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69333540
(4S)-5-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 58598451
(2S)-3-[4-[3-[4-(3-hydroxy-3-methylbut-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 57433028
5-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylhex-4-en-3-ol
CID 69333500
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
CID 102133626
3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334359
(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 58598395
2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 155566184
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758
(2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 102313546

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (CID 87788090) is 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is CCC(O)(/C=C(\C)c1ccc(C(CC)(CC)c2ccc(OCC(O)CO)c(C)c2)cc1C)CC.
What is the InChIKey of 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The InChIKey is VHHOWZRKIXMSLA-PTGBLXJZSA-N. The full InChI is InChI=1S/C30H44O4/c1-8-29(33,9-2)18-23(7)27-14-12-24(16-21(27)5)30(10-3,11-4)25-13-15-28(22(6)17-25)34-20-26(32)19-31/h12-18,26,31-33H,8-11,19-20H2,1-7H3/b23-18+.
What are the key properties of 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 468.68 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 87788090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).