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

C17H26O4 — CID 174744422

IUPACbutane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene
SMILESC=CCOC=CCOc1ccc(C)cc1.OCCCCO
InChIInChI=1S/C13H16O2.C4H10O2/c1-3-9-14-10-4-11-15-13-7-5-12(2)6-8-13;5-3-1-2-4-6/h3-8,10H,1,9,11H2,2H3;5-6H,1-4H2
InChIKeyRYASZVIMUXHYGD-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.84
Rot. Bonds9

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

butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene (PubChem CID 174744422) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene.

Molecular Properties

Compound Namebutane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene
PubChem CID174744422
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namebutane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene
SMILESC=CCOC=CCOc1ccc(C)cc1.OCCCCO
InChIInChI=1S/C13H16O2.C4H10O2/c1-3-9-14-10-4-11-15-13-7-5-12(2)6-8-13;5-3-1-2-4-6/h3-8,10H,1,9,11H2,2H3;5-6H,1-4H2
InChIKeyRYASZVIMUXHYGD-UHFFFAOYSA-N
XLogP2.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.84
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

1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene;propane-1,2-diol
CID 174744411
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
methane;1-methyl-4-[(2E)-penta-2,4-dienoxy]benzene
CID 161371007
3-(4-prop-2-enoxyphenyl)propan-1-ol
CID 54214209
N-methyl-4-(4-methylphenoxy)but-2-en-1-amine
CID 171158072
1-methyl-4-[(E)-3-methylsulfanylprop-2-enoxy]benzene
CID 142045717
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
1-methyl-4-tridec-12-enoxybenzene
CID 139447523
4-hydroxybutyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 7937261
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
1-(2-ethenoxyethoxy)-4-methylbenzene
CID 21338012
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene?
The IUPAC name of butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene (CID 174744422) is butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene.
What is the SMILES notation for butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene?
The canonical SMILES for butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene is C=CCOC=CCOc1ccc(C)cc1.OCCCCO.
What is the InChIKey of butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene?
The InChIKey is RYASZVIMUXHYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C4H10O2/c1-3-9-14-10-4-11-15-13-7-5-12(2)6-8-13;5-3-1-2-4-6/h3-8,10H,1,9,11H2,2H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene?
butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene has a molecular weight of 294.39 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;1-methyl-4-(3-prop-2-enoxyprop-2-enoxy)benzene is sourced from PubChem (CID 174744422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).