[5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene

C18H24O2 — CID 101073803

IUPAC[5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene
SMILESC=CC(OCOCC)C(C)(C)CC#Cc1ccccc1
InChIInChI=1S/C18H24O2/c1-5-17(20-15-19-6-2)18(3,4)14-10-13-16-11-8-7-9-12-16/h5,7-9,11-12,17H,1,6,14-15H2,2-4H3
InChIKeyTXUTZRHZYIGQJZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.02
Rot. Bonds7

About [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene

[5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene (PubChem CID 101073803) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene.

Molecular Properties

Compound Name[5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene
PubChem CID101073803
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name[5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene
SMILESC=CC(OCOCC)C(C)(C)CC#Cc1ccccc1
InChIInChI=1S/C18H24O2/c1-5-17(20-15-19-6-2)18(3,4)14-10-13-16-11-8-7-9-12-16/h5,7-9,11-12,17H,1,6,14-15H2,2-4H3
InChIKeyTXUTZRHZYIGQJZ-UHFFFAOYSA-N
XLogP4.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-pent-1-en-3-yl]oxyprop-1-ynylbenzene
CID 139254506
3-but-3-en-2-yloxyprop-1-ynylbenzene
CID 11412798
(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene
CID 10977247
(3-ethoxy-5-phenylpenta-1,4-diynyl)benzene
CID 10730067
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
3-(1-phenylprop-2-enoxy)prop-1-ynylbenzene
CID 102284617
N-ethoxy-3-phenylprop-2-yn-1-amine
CID 64975006
1-ethoxy-4-phenylbut-3-yn-2-amine
CID 130700477
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
(3,3-dimethyl-6-phenylhex-1-en-5-yn-2-yl)oxy-trimethylsilane
CID 11807842
(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol
CID 141415978
3-[4-(ethoxymethoxy)phenyl]prop-2-yn-1-ol
CID 65369709

Frequently Asked Questions

What is the IUPAC name of [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene?
The IUPAC name of [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene (CID 101073803) is [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene.
What is the SMILES notation for [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene?
The canonical SMILES for [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene is C=CC(OCOCC)C(C)(C)CC#Cc1ccccc1.
What is the InChIKey of [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene?
The InChIKey is TXUTZRHZYIGQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-5-17(20-15-19-6-2)18(3,4)14-10-13-16-11-8-7-9-12-16/h5,7-9,11-12,17H,1,6,14-15H2,2-4H3.
What are the key properties of [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene?
[5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene has a molecular weight of 272.39 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene is sourced from PubChem (CID 101073803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).