(3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol

C14H18O3 — CID 11770384

IUPAC(3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol
SMILESC=C=C[C@@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C14H18O3/c1-3-4-13(15)9-10-17-11-12-5-7-14(16-2)8-6-12/h4-8,13,15H,1,9-11H2,2H3/t13-/m1/s1
InChIKeyXSTQFQLFZCZGSR-CYBMUJFWSA-N
MW234.30 g/mol
LogP2.30
Rot. Bonds7

About (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol

(3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol (PubChem CID 11770384) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol.

Molecular Properties

Compound Name(3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol
PubChem CID11770384
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol
SMILESC=C=C[C@@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C14H18O3/c1-3-4-13(15)9-10-17-11-12-5-7-14(16-2)8-6-12/h4-8,13,15H,1,9-11H2,2H3/t13-/m1/s1
InChIKeyXSTQFQLFZCZGSR-CYBMUJFWSA-N
XLogP2.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3R)-6-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 24864257
(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-ol
CID 10878674
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
(3R)-1-[(4-methoxyphenyl)methoxy]hex-5-yn-3-ol
CID 11042667
methyl 3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylidenepentanoate
CID 11550899
(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
1-(3-isocyanobutoxymethyl)-4-methoxybenzene
CID 86075538
(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol?
The IUPAC name of (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol (CID 11770384) is (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol.
What is the SMILES notation for (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol?
The canonical SMILES for (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol is C=C=C[C@@H](O)CCOCc1ccc(OC)cc1.
What is the InChIKey of (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol?
The InChIKey is XSTQFQLFZCZGSR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-13(15)9-10-17-11-12-5-7-14(16-2)8-6-12/h4-8,13,15H,1,9-11H2,2H3/t13-/m1/s1.
What are the key properties of (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol?
(3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol has a molecular weight of 234.30 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol is sourced from PubChem (CID 11770384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).