ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene

C19H28O3 — CID 142858680

IUPACethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene
SMILESCC.COCC1=CC=CC(OCC2=CC=C(OC)CC2)=CC1
InChIInChI=1S/C17H22O3.C2H6/c1-18-12-14-4-3-5-17(11-8-14)20-13-15-6-9-16(19-2)10-7-15;1-2/h3-6,9,11H,7-8,10,12-13H2,1-2H3;1-2H3
InChIKeyBGSNABLFAQUIKG-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.70
Rot. Bonds6

About ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene

ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene (PubChem CID 142858680) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene
PubChem CID142858680
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nameethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene
SMILESCC.COCC1=CC=CC(OCC2=CC=C(OC)CC2)=CC1
InChIInChI=1S/C17H22O3.C2H6/c1-18-12-14-4-3-5-17(11-8-14)20-13-15-6-9-16(19-2)10-7-15;1-2/h3-6,9,11H,7-8,10,12-13H2,1-2H3;1-2H3
InChIKeyBGSNABLFAQUIKG-UHFFFAOYSA-N
XLogP4.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene?
The IUPAC name of ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene (CID 142858680) is ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene is CC.COCC1=CC=CC(OCC2=CC=C(OC)CC2)=CC1.
What is the InChIKey of ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene?
The InChIKey is BGSNABLFAQUIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3.C2H6/c1-18-12-14-4-3-5-17(11-8-14)20-13-15-6-9-16(19-2)10-7-15;1-2/h3-6,9,11H,7-8,10,12-13H2,1-2H3;1-2H3.
What are the key properties of ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene?
ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene has a molecular weight of 304.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-1-(methoxymethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 142858680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).