1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol

C16H24O4 — CID 174744411

IUPAC1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol
SMILESC=CCOC=CCOc1ccc(C)cc1.CC(O)CO
InChIInChI=1S/C13H16O2.C3H8O2/c1-3-9-14-10-4-11-15-13-7-5-12(2)6-8-13;1-3(5)2-4/h3-8,10H,1,9,11H2,2H3;3-5H,2H2,1H3
InChIKeyCNQDXWGTLYNHBF-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.45
Rot. Bonds7

About 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol

1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol (PubChem CID 174744411) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol.

Molecular Properties

Compound Name1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol
PubChem CID174744411
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol
SMILESC=CCOC=CCOc1ccc(C)cc1.CC(O)CO
InChIInChI=1S/C13H16O2.C3H8O2/c1-3-9-14-10-4-11-15-13-7-5-12(2)6-8-13;1-3(5)2-4/h3-8,10H,1,9,11H2,2H3;3-5H,2H2,1H3
InChIKeyCNQDXWGTLYNHBF-UHFFFAOYSA-N
XLogP2.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene
CID 174744422
methane;1-methyl-4-[(2E)-penta-2,4-dienoxy]benzene
CID 161371007
1-methyl-4-prop-2-enoxybenzene;(3Z,5Z)-5-propan-2-yl-2-prop-2-enoxyhepta-1,3,5-triene
CID 143183929
N-methyl-4-(4-methylphenoxy)but-2-en-1-amine
CID 171158072
1-methyl-4-[(E)-3-methylsulfanylprop-2-enoxy]benzene
CID 142045717
(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol
CID 70265319
1-[(4-prop-2-enoxyphenyl)methylamino]propan-2-ol;hydrochloride
CID 17290477
1-(2-ethenoxyethoxy)-4-methylbenzene
CID 21338012
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100645255
carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate
CID 123884420
N-[(2S)-2-hydroxypropyl]-4-prop-2-enoxybenzamide
CID 83030992

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol?
The IUPAC name of 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol (CID 174744411) is 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol.
What is the SMILES notation for 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol?
The canonical SMILES for 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol is C=CCOC=CCOc1ccc(C)cc1.CC(O)CO.
What is the InChIKey of 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol?
The InChIKey is CNQDXWGTLYNHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C3H8O2/c1-3-9-14-10-4-11-15-13-7-5-12(2)6-8-13;1-3(5)2-4/h3-8,10H,1,9,11H2,2H3;3-5H,2H2,1H3.
What are the key properties of 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol?
1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol has a molecular weight of 280.36 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol is sourced from PubChem (CID 174744411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).