ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene

C22H46O3 — CID 143380171

IUPACethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene
SMILESC/C=C(\C=O)CC.C=CC.CC.CC.CCOC1CCCCCC1O
InChIInChI=1S/C9H18O2.C6H10O.C3H6.2C2H6/c1-2-11-9-7-5-3-4-6-8(9)10;1-3-6(4-2)5-7;1-3-2;2*1-2/h8-10H,2-7H2,1H3;3,5H,4H2,1-2H3;3H,1H2,2H3;2*1-2H3/b;6-3-;;;
InChIKeyOFBCBZLUACJVTK-SYMFCKGRSA-N
MW358.61 g/mol
LogP6.50
Rot. Bonds4

About ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene

ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene (PubChem CID 143380171) has the molecular formula C22H46O3 and a molecular weight of 358.61 g/mol. Its IUPAC name is ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene.

Molecular Properties

Compound Nameethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene
PubChem CID143380171
Molecular FormulaC22H46O3
Molecular Weight358.61 g/mol
Exact Mass358.34
IUPAC Nameethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene
SMILESC/C=C(\C=O)CC.C=CC.CC.CC.CCOC1CCCCCC1O
InChIInChI=1S/C9H18O2.C6H10O.C3H6.2C2H6/c1-2-11-9-7-5-3-4-6-8(9)10;1-3-6(4-2)5-7;1-3-2;2*1-2/h8-10H,2-7H2,1H3;3,5H,4H2,1-2H3;3H,1H2,2H3;2*1-2H3/b;6-3-;;;
InChIKeyOFBCBZLUACJVTK-SYMFCKGRSA-N
XLogP6.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene?
The IUPAC name of ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene (CID 143380171) is ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene.
What is the SMILES notation for ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene?
The canonical SMILES for ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene is C/C=C(\C=O)CC.C=CC.CC.CC.CCOC1CCCCCC1O.
What is the InChIKey of ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene?
The InChIKey is OFBCBZLUACJVTK-SYMFCKGRSA-N. The full InChI is InChI=1S/C9H18O2.C6H10O.C3H6.2C2H6/c1-2-11-9-7-5-3-4-6-8(9)10;1-3-6(4-2)5-7;1-3-2;2*1-2/h8-10H,2-7H2,1H3;3,5H,4H2,1-2H3;3H,1H2,2H3;2*1-2H3/b;6-3-;;;.
What are the key properties of ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene?
ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene has a molecular weight of 358.61 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethoxycycloheptan-1-ol;(Z)-2-ethylbut-2-enal;prop-1-ene is sourced from PubChem (CID 143380171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).