cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene

C18H32O2 — CID 145365728

IUPACcyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene
SMILESC=C(/C=C\C(C)=C/C)OC.CC.O=CC1CCCCC1
InChIInChI=1S/C9H14O.C7H12O.C2H6/c1-5-8(2)6-7-9(3)10-4;8-6-7-4-2-1-3-5-7;1-2/h5-7H,3H2,1-2,4H3;6-7H,1-5H2;1-2H3/b7-6-,8-5-;;
InChIKeyAAGMVBIGKXBQQP-SYQAIZLOSA-N
MW280.45 g/mol
LogP5.46
Rot. Bonds4

About cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene

cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene (PubChem CID 145365728) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene.

Molecular Properties

Compound Namecyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene
PubChem CID145365728
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Namecyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene
SMILESC=C(/C=C\C(C)=C/C)OC.CC.O=CC1CCCCC1
InChIInChI=1S/C9H14O.C7H12O.C2H6/c1-5-8(2)6-7-9(3)10-4;8-6-7-4-2-1-3-5-7;1-2/h5-7H,3H2,1-2,4H3;6-7H,1-5H2;1-2H3/b7-6-,8-5-;;
InChIKeyAAGMVBIGKXBQQP-SYQAIZLOSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene?
The IUPAC name of cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene (CID 145365728) is cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene.
What is the SMILES notation for cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene?
The canonical SMILES for cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene is C=C(/C=C\C(C)=C/C)OC.CC.O=CC1CCCCC1.
What is the InChIKey of cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene?
The InChIKey is AAGMVBIGKXBQQP-SYQAIZLOSA-N. The full InChI is InChI=1S/C9H14O.C7H12O.C2H6/c1-5-8(2)6-7-9(3)10-4;8-6-7-4-2-1-3-5-7;1-2/h5-7H,3H2,1-2,4H3;6-7H,1-5H2;1-2H3/b7-6-,8-5-;;.
What are the key properties of cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene?
cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene has a molecular weight of 280.45 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene is sourced from PubChem (CID 145365728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).