2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde

C16H22O — CID 89029169

IUPAC2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde
SMILESC/C=C\C(=C/C(C)=C\C)C1=C(C=O)CCCC1
InChIInChI=1S/C16H22O/c1-4-8-14(11-13(3)5-2)16-10-7-6-9-15(16)12-17/h4-5,8,11-12H,6-7,9-10H2,1-3H3/b8-4-,13-5-,14-11+
InChIKeyBXHVOZCDNDSWAZ-PYFWWVFMSA-N
MW230.35 g/mol
LogP4.52
Rot. Bonds4

About 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde

2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde (PubChem CID 89029169) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde
PubChem CID89029169
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde
SMILESC/C=C\C(=C/C(C)=C\C)C1=C(C=O)CCCC1
InChIInChI=1S/C16H22O/c1-4-8-14(11-13(3)5-2)16-10-7-6-9-15(16)12-17/h4-5,8,11-12H,6-7,9-10H2,1-3H3/b8-4-,13-5-,14-11+
InChIKeyBXHVOZCDNDSWAZ-PYFWWVFMSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde?
The IUPAC name of 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde (CID 89029169) is 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde?
The canonical SMILES for 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde is C/C=C\C(=C/C(C)=C\C)C1=C(C=O)CCCC1.
What is the InChIKey of 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde?
The InChIKey is BXHVOZCDNDSWAZ-PYFWWVFMSA-N. The full InChI is InChI=1S/C16H22O/c1-4-8-14(11-13(3)5-2)16-10-7-6-9-15(16)12-17/h4-5,8,11-12H,6-7,9-10H2,1-3H3/b8-4-,13-5-,14-11+.
What are the key properties of 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde?
2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde has a molecular weight of 230.35 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde is sourced from PubChem (CID 89029169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).