ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate

C17H30O2 — CID 143031035

IUPACethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate
SMILESCC.CC/C=C\CCCOc1ccccc1CC.O
InChIInChI=1S/C15H22O.C2H6.H2O/c1-3-5-6-7-10-13-16-15-12-9-8-11-14(15)4-2;1-2;/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3;1-2H3;1H2/b6-5-;;
InChIKeyPXESYAURIFLMII-XNOMRPDFSA-N
MW266.43 g/mol
LogP4.58
Rot. Bonds7

About ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate

ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate (PubChem CID 143031035) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate.

Molecular Properties

Compound Nameethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate
PubChem CID143031035
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Nameethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate
SMILESCC.CC/C=C\CCCOc1ccccc1CC.O
InChIInChI=1S/C15H22O.C2H6.H2O/c1-3-5-6-7-10-13-16-15-12-9-8-11-14(15)4-2;1-2;/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3;1-2H3;1H2/b6-5-;;
InChIKeyPXESYAURIFLMII-XNOMRPDFSA-N
XLogP4.58
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropoxy)-2-ethylbenzene
CID 43364278
1-ethyl-2-hept-6-enoxybenzene
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CID 170716854
1-ethyl-2-heptoxybenzene
CID 22723794
1-(2-chloroethoxy)-2-ethylbenzene
CID 43173826
(2-fluoro-3-oct-5-enoxyphenyl)methanamine
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5-(2-ethylphenoxy)pentan-1-ol
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4-(2-ethylphenoxy)butanamide
CID 82040636
5-(2-ethylphenoxy)-N-methylpentan-1-amine
CID 62486252
3-[3-(2-ethylphenoxy)propoxy]propan-1-amine
CID 82353346
5-(2-ethylphenoxy)pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate?
The IUPAC name of ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate (CID 143031035) is ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate.
What is the SMILES notation for ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate?
The canonical SMILES for ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate is CC.CC/C=C\CCCOc1ccccc1CC.O.
What is the InChIKey of ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate?
The InChIKey is PXESYAURIFLMII-XNOMRPDFSA-N. The full InChI is InChI=1S/C15H22O.C2H6.H2O/c1-3-5-6-7-10-13-16-15-12-9-8-11-14(15)4-2;1-2;/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3;1-2H3;1H2/b6-5-;;.
What are the key properties of ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate?
ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate has a molecular weight of 266.43 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-[(Z)-hept-4-enoxy]benzene;hydrate is sourced from PubChem (CID 143031035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).