1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene

C22H34O3 — CID 142209158

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene
SMILESCCCc1cc(C/C=C(\C)CCC=C(C)C)c(OCOC)c(OC)c1
InChIInChI=1S/C22H34O3/c1-7-9-19-14-20(13-12-18(4)11-8-10-17(2)3)22(25-16-23-5)21(15-19)24-6/h10,12,14-15H,7-9,11,13,16H2,1-6H3/b18-12+
InChIKeyGQFJRLCPKZZSOL-LDADJPATSA-N
MW346.51 g/mol
LogP5.87
Rot. Bonds11

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene

1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene (PubChem CID 142209158) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene
PubChem CID142209158
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene
SMILESCCCc1cc(C/C=C(\C)CCC=C(C)C)c(OCOC)c(OC)c1
InChIInChI=1S/C22H34O3/c1-7-9-19-14-20(13-12-18(4)11-8-10-17(2)3)22(25-16-23-5)21(15-19)24-6/h10,12,14-15H,7-9,11,13,16H2,1-6H3/b18-12+
InChIKeyGQFJRLCPKZZSOL-LDADJPATSA-N
XLogP5.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethyl-1,3-dimethoxybenzene
CID 167459397
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 59444407
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-methoxynaphthalen-1-ol
CID 162975214
[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518
1-(methoxymethoxy)-4-methyl-2-prop-2-enyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 90362259
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
CID 50986202
2-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
CID 53481383
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 14484652
[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
CID 156751543
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol
CID 167459407

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene (CID 142209158) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene is CCCc1cc(C/C=C(\C)CCC=C(C)C)c(OCOC)c(OC)c1.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene?
The InChIKey is GQFJRLCPKZZSOL-LDADJPATSA-N. The full InChI is InChI=1S/C22H34O3/c1-7-9-19-14-20(13-12-18(4)11-8-10-17(2)3)22(25-16-23-5)21(15-19)24-6/h10,12,14-15H,7-9,11,13,16H2,1-6H3/b18-12+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene has a molecular weight of 346.51 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene is sourced from PubChem (CID 142209158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).