1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane

C17H24O — CID 143570593

IUPAC1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane
SMILESC#Cc1ccc(COC(=C)C=C)cc1.CC.CC
InChIInChI=1S/C13H12O.2C2H6/c1-4-11(3)14-10-13-8-6-12(5-2)7-9-13;2*1-2/h2,4,6-9H,1,3,10H2;2*1-2H3
InChIKeyBIOVTQANBHEGFQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.94
Rot. Bonds4

About 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane

1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane (PubChem CID 143570593) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane.

Molecular Properties

Compound Name1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane
PubChem CID143570593
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane
SMILESC#Cc1ccc(COC(=C)C=C)cc1.CC.CC
InChIInChI=1S/C13H12O.2C2H6/c1-4-11(3)14-10-13-8-6-12(5-2)7-9-13;2*1-2/h2,4,6-9H,1,3,10H2;2*1-2H3
InChIKeyBIOVTQANBHEGFQ-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-ethynylphenyl)methyl carbamate
CID 126697141
1-(ethoxymethyl)-4-ethynylbenzene
CID 86643750
(4-ethynylphenyl)methoxy-dimethylsilane
CID 174611884
1-ethynyl-4-(methoxymethoxymethyl)benzene
CID 14481693
1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene
CID 159671138
1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100960
ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate
CID 145231583
1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene
CID 123543652
4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol
CID 173199653
(4-ethynylphenyl) prop-2-enoate
CID 71343404
4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile
CID 143140604
6-(buta-1,3-dien-2-yloxymethyl)-1,4-dihydronaphthalen-2-ol
CID 118097697

Frequently Asked Questions

What is the IUPAC name of 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane?
The IUPAC name of 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane (CID 143570593) is 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane.
What is the SMILES notation for 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane?
The canonical SMILES for 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane is C#Cc1ccc(COC(=C)C=C)cc1.CC.CC.
What is the InChIKey of 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane?
The InChIKey is BIOVTQANBHEGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.2C2H6/c1-4-11(3)14-10-13-8-6-12(5-2)7-9-13;2*1-2/h2,4,6-9H,1,3,10H2;2*1-2H3.
What are the key properties of 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane?
1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane has a molecular weight of 244.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane is sourced from PubChem (CID 143570593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).