3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene

C19H28O3 — CID 89150138

IUPAC3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene
SMILESC=C(/C=C(\C=C/C)COC)OC1=CC(OCCCC)=CCC1
InChIInChI=1S/C19H28O3/c1-5-7-12-21-18-10-8-11-19(14-18)22-16(3)13-17(9-6-2)15-20-4/h6,9-10,13-14H,3,5,7-8,11-12,15H2,1-2,4H3/b9-6-,17-13+
InChIKeyCDMDPHURLIJNHH-DMKHZNGKSA-N
MW304.43 g/mol
LogP5.04
Rot. Bonds10

About 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene

3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene (PubChem CID 89150138) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene
PubChem CID89150138
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene
SMILESC=C(/C=C(\C=C/C)COC)OC1=CC(OCCCC)=CCC1
InChIInChI=1S/C19H28O3/c1-5-7-12-21-18-10-8-11-19(14-18)22-16(3)13-17(9-6-2)15-20-4/h6,9-10,13-14H,3,5,7-8,11-12,15H2,1-2,4H3/b9-6-,17-13+
InChIKeyCDMDPHURLIJNHH-DMKHZNGKSA-N
XLogP5.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene?
The IUPAC name of 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene (CID 89150138) is 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene.
What is the SMILES notation for 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene?
The canonical SMILES for 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene is C=C(/C=C(\C=C/C)COC)OC1=CC(OCCCC)=CCC1.
What is the InChIKey of 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene?
The InChIKey is CDMDPHURLIJNHH-DMKHZNGKSA-N. The full InChI is InChI=1S/C19H28O3/c1-5-7-12-21-18-10-8-11-19(14-18)22-16(3)13-17(9-6-2)15-20-4/h6,9-10,13-14H,3,5,7-8,11-12,15H2,1-2,4H3/b9-6-,17-13+.
What are the key properties of 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene?
3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene has a molecular weight of 304.43 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-[(3E,5Z)-4-(methoxymethyl)hepta-1,3,5-trien-2-yl]oxycyclohexa-1,3-diene is sourced from PubChem (CID 89150138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).