2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal

C23H34O4 — CID 11740142

IUPAC2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal
SMILESCOc1cc(CCCO)c(C(C)C=O)cc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H34O4/c1-17(2)8-6-9-18(3)11-13-27-23-15-21(19(4)16-25)20(10-7-12-24)14-22(23)26-5/h8,11,14-16,19,24H,6-7,9-10,12-13H2,1-5H3/b18-11+
InChIKeyIPCIXCAMSHLYCQ-WOJGMQOQSA-N
MW374.52 g/mol
LogP4.99
Rot. Bonds12

About 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal

2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal (PubChem CID 11740142) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal.

Molecular Properties

Compound Name2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal
PubChem CID11740142
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal
SMILESCOc1cc(CCCO)c(C(C)C=O)cc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H34O4/c1-17(2)8-6-9-18(3)11-13-27-23-15-21(19(4)16-25)20(10-7-12-24)14-22(23)26-5/h8,11,14-16,19,24H,6-7,9-10,12-13H2,1-5H3/b18-11+
InChIKeyIPCIXCAMSHLYCQ-WOJGMQOQSA-N
XLogP4.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol
CID 10408827
(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
CID 161410102
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
1-(3,7-dimethylocta-2,6-dienoxy)-6-methoxyphenazine
CID 162858744
4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5365920
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 162213475
1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
CID 145196278
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5362831
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155567239

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal?
The IUPAC name of 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal (CID 11740142) is 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal.
What is the SMILES notation for 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal?
The canonical SMILES for 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal is COc1cc(CCCO)c(C(C)C=O)cc1OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal?
The InChIKey is IPCIXCAMSHLYCQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H34O4/c1-17(2)8-6-9-18(3)11-13-27-23-15-21(19(4)16-25)20(10-7-12-24)14-22(23)26-5/h8,11,14-16,19,24H,6-7,9-10,12-13H2,1-5H3/b18-11+.
What are the key properties of 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal?
2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal has a molecular weight of 374.52 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]propanal is sourced from PubChem (CID 11740142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).