(2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol

C17H24O3 — CID 10869554

IUPAC(2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol
SMILESC=C[C@H](OCc1ccc(OC)cc1)C(C)(C)/C=C/CO
InChIInChI=1S/C17H24O3/c1-5-16(17(2,3)11-6-12-18)20-13-14-7-9-15(19-4)10-8-14/h5-11,16,18H,1,12-13H2,2-4H3/b11-6+/t16-/m0/s1
InChIKeyDFMWZPCULKNLFO-RFKZRZAASA-N
MW276.38 g/mol
LogP3.34
Rot. Bonds8

About (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol

(2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol (PubChem CID 10869554) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol.

Molecular Properties

Compound Name(2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol
PubChem CID10869554
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol
SMILESC=C[C@H](OCc1ccc(OC)cc1)C(C)(C)/C=C/CO
InChIInChI=1S/C17H24O3/c1-5-16(17(2,3)11-6-12-18)20-13-14-7-9-15(19-4)10-8-14/h5-11,16,18H,1,12-13H2,2-4H3/b11-6+/t16-/m0/s1
InChIKeyDFMWZPCULKNLFO-RFKZRZAASA-N
XLogP3.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.34
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

1-[[(3S)-4,4-dimethylpent-1-en-3-yl]oxymethyl]-4-methoxybenzene
CID 173117366
(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
CID 56926948
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
[(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
CID 86628872
(1S)-1-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-en-1-ol
CID 140533860
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol
CID 11761109
3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid
CID 91425084
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
1-(2,6-dimethyloct-7-en-2-yloxymethyl)-4-methoxybenzene
CID 123339155
(E)-5,5-dimethyl-4-phenylmethoxyhex-2-en-1-ol
CID 139252353

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol?
The IUPAC name of (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol (CID 10869554) is (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol.
What is the SMILES notation for (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol?
The canonical SMILES for (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol is C=C[C@H](OCc1ccc(OC)cc1)C(C)(C)/C=C/CO.
What is the InChIKey of (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol?
The InChIKey is DFMWZPCULKNLFO-RFKZRZAASA-N. The full InChI is InChI=1S/C17H24O3/c1-5-16(17(2,3)11-6-12-18)20-13-14-7-9-15(19-4)10-8-14/h5-11,16,18H,1,12-13H2,2-4H3/b11-6+/t16-/m0/s1.
What are the key properties of (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol?
(2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol has a molecular weight of 276.38 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol is sourced from PubChem (CID 10869554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).