3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol

C21H30O3 — CID 174472780

IUPAC3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol
SMILESCOc1cc(C=CCO)cc(OC)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H30O3/c1-16(2)8-6-9-17(3)11-12-19-20(23-4)14-18(10-7-13-22)15-21(19)24-5/h7-8,10-11,14-15,22H,6,9,12-13H2,1-5H3/b10-7?,17-11+
InChIKeyKVHICOXKUMBFDY-ZAWBFDPHSA-N
MW330.47 g/mol
LogP4.94
Rot. Bonds9

About 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol

3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol (PubChem CID 174472780) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol
PubChem CID174472780
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol
SMILESCOc1cc(C=CCO)cc(OC)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H30O3/c1-16(2)8-6-9-17(3)11-12-19-20(23-4)14-18(10-7-13-22)15-21(19)24-5/h7-8,10-11,14-15,22H,6,9,12-13H2,1-5H3/b10-7?,17-11+
InChIKeyKVHICOXKUMBFDY-ZAWBFDPHSA-N
XLogP4.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 14484652
3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 85214400
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-6-(hydroxymethyl)-4-methoxybenzaldehyde
CID 162867132
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
2-[(2Z,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 175646711
2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
CID 10992743
2-[(2E,6Z,10E,14Z,18E,22E,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 163183422
3-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 163079433
2-[(2E,6E,10E,14E,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 66563646
2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 85358878

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol?
The IUPAC name of 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol (CID 174472780) is 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol.
What is the SMILES notation for 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol?
The canonical SMILES for 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol is COc1cc(C=CCO)cc(OC)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol?
The InChIKey is KVHICOXKUMBFDY-ZAWBFDPHSA-N. The full InChI is InChI=1S/C21H30O3/c1-16(2)8-6-9-17(3)11-12-19-20(23-4)14-18(10-7-13-22)15-21(19)24-5/h7-8,10-11,14-15,22H,6,9,12-13H2,1-5H3/b10-7?,17-11+.
What are the key properties of 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol?
3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol has a molecular weight of 330.47 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol is sourced from PubChem (CID 174472780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).