ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene

C22H42O — CID 142016468

IUPACethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene
SMILESC=C(C)OC.CC.CC.CCC1=C(C)CC2(CC(C)=C(C)C2)C1
InChIInChI=1S/C14H22.C4H8O.2C2H6/c1-5-13-9-14(8-12(13)4)6-10(2)11(3)7-14;1-4(2)5-3;2*1-2/h5-9H2,1-4H3;1H2,2-3H3;2*1-2H3
InChIKeyFXCTVUMGIYMZMW-UHFFFAOYSA-N
MW322.58 g/mol
LogP7.84
Rot. Bonds2

About ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene

ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene (PubChem CID 142016468) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene.

Molecular Properties

Compound Nameethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene
PubChem CID142016468
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Nameethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene
SMILESC=C(C)OC.CC.CC.CCC1=C(C)CC2(CC(C)=C(C)C2)C1
InChIInChI=1S/C14H22.C4H8O.2C2H6/c1-5-13-9-14(8-12(13)4)6-10(2)11(3)7-14;1-4(2)5-3;2*1-2/h5-9H2,1-4H3;1H2,2-3H3;2*1-2H3
InChIKeyFXCTVUMGIYMZMW-UHFFFAOYSA-N
XLogP7.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 135047804
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CID 123444443
3-ethyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 71370160
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CID 101419026
acetamide;2-methoxyprop-1-ene;2-methylprop-1-ene
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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene?
The IUPAC name of ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene (CID 142016468) is ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene.
What is the SMILES notation for ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene?
The canonical SMILES for ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene is C=C(C)OC.CC.CC.CCC1=C(C)CC2(CC(C)=C(C)C2)C1.
What is the InChIKey of ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene?
The InChIKey is FXCTVUMGIYMZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C4H8O.2C2H6/c1-5-13-9-14(8-12(13)4)6-10(2)11(3)7-14;1-4(2)5-3;2*1-2/h5-9H2,1-4H3;1H2,2-3H3;2*1-2H3.
What are the key properties of ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene?
ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene has a molecular weight of 322.58 g/mol, XLogP of 7.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-2,7,8-trimethylspiro[4.4]nona-2,7-diene;2-methoxyprop-1-ene is sourced from PubChem (CID 142016468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).