4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde

C15H18O2 — CID 146188677

IUPAC4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
SMILESC=C(/C=C\C(C)=C/C)OC1=CCC(C=O)C=C1
InChIInChI=1S/C15H18O2/c1-4-12(2)5-6-13(3)17-15-9-7-14(11-16)8-10-15/h4-7,9-11,14H,3,8H2,1-2H3/b6-5-,12-4-
InChIKeySFWZXFKEDPHORJ-RSNHHAHHSA-N
MW230.31 g/mol
LogP3.70
Rot. Bonds5

About 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde

4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 146188677) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID146188677
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
SMILESC=C(/C=C\C(C)=C/C)OC1=CCC(C=O)C=C1
InChIInChI=1S/C15H18O2/c1-4-12(2)5-6-13(3)17-15-9-7-14(11-16)8-10-15/h4-7,9-11,14H,3,8H2,1-2H3/b6-5-,12-4-
InChIKeySFWZXFKEDPHORJ-RSNHHAHHSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.70
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 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde (CID 146188677) is 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde is C=C(/C=C\C(C)=C/C)OC1=CCC(C=O)C=C1.
What is the InChIKey of 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is SFWZXFKEDPHORJ-RSNHHAHHSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-12(2)5-6-13(3)17-15-9-7-14(11-16)8-10-15/h4-7,9-11,14H,3,8H2,1-2H3/b6-5-,12-4-.
What are the key properties of 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?
4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 230.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 146188677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).