1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol

C27H34O4 — CID 158879366

IUPAC1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol
SMILESC=CCOc1ccc(CCO)cc1.C=CCOc1ccc(CCOC(=C)C(=C)C)cc1
InChIInChI=1S/C16H20O2.C11H14O2/c1-5-11-18-16-8-6-15(7-9-16)10-12-17-14(4)13(2)3;1-2-9-13-11-5-3-10(4-6-11)7-8-12/h5-9H,1-2,4,10-12H2,3H3;2-6,12H,1,7-9H2
InChIKeyJCVOGCRWNXEGBR-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.69
Rot. Bonds13

About 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol

1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol (PubChem CID 158879366) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol.

Molecular Properties

Compound Name1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol
PubChem CID158879366
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol
SMILESC=CCOc1ccc(CCO)cc1.C=CCOc1ccc(CCOC(=C)C(=C)C)cc1
InChIInChI=1S/C16H20O2.C11H14O2/c1-5-11-18-16-8-6-15(7-9-16)10-12-17-14(4)13(2)3;1-2-9-13-11-5-3-10(4-6-11)7-8-12/h5-9H,1-2,4,10-12H2,3H3;2-6,12H,1,7-9H2
InChIKeyJCVOGCRWNXEGBR-UHFFFAOYSA-N
XLogP5.69
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(4-prop-2-enoxyphenyl)propan-1-ol
CID 54214209
2-[4-[(4-prop-2-enoxyphenyl)methylamino]phenyl]ethanol
CID 61238423
bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone
CID 121309000
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene
CID 144942641
1-(2-prop-1-en-2-yloxyethyl)-4-[4-(2-prop-1-en-2-yloxyethyl)phenyl]benzene
CID 10087514
[4-[4-[[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628430
1-prop-2-enoxy-4-[[4-[3-[4-[(4-prop-2-enoxyphenyl)methyl]phenoxy]propoxy]phenyl]methyl]benzene
CID 59168518
2-[4-(methoxymethoxy)phenyl]ethanol
CID 16638841
ethyl 5-(4-prop-2-enoxyphenyl)pentanoate
CID 159399801
2-[4-[2-(dimethylamino)ethoxy]phenyl]ethanol
CID 83390498
2-[4-(2-aminooxyethyl)phenoxy]ethanol
CID 117286926

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol?
The IUPAC name of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol (CID 158879366) is 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol.
What is the SMILES notation for 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol?
The canonical SMILES for 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol is C=CCOc1ccc(CCO)cc1.C=CCOc1ccc(CCOC(=C)C(=C)C)cc1.
What is the InChIKey of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol?
The InChIKey is JCVOGCRWNXEGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2.C11H14O2/c1-5-11-18-16-8-6-15(7-9-16)10-12-17-14(4)13(2)3;1-2-9-13-11-5-3-10(4-6-11)7-8-12/h5-9H,1-2,4,10-12H2,3H3;2-6,12H,1,7-9H2.
What are the key properties of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol?
1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol has a molecular weight of 422.57 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-4-prop-2-enoxybenzene;2-(4-prop-2-enoxyphenyl)ethanol is sourced from PubChem (CID 158879366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).