6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene

C17H24O — CID 87977660

IUPAC6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene
SMILESCCCCOC1(CC2=CCC=C2)CC=CC=C1C
InChIInChI=1S/C17H24O/c1-3-4-13-18-17(12-8-7-9-15(17)2)14-16-10-5-6-11-16/h5,7-11H,3-4,6,12-14H2,1-2H3
InChIKeyYZRSUCHNTCKDPD-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.72
Rot. Bonds6

About 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene

6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene (PubChem CID 87977660) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene
PubChem CID87977660
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene
SMILESCCCCOC1(CC2=CCC=C2)CC=CC=C1C
InChIInChI=1S/C17H24O/c1-3-4-13-18-17(12-8-7-9-15(17)2)14-16-10-5-6-11-16/h5,7-11H,3-4,6,12-14H2,1-2H3
InChIKeyYZRSUCHNTCKDPD-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene
CID 22555422
cyclopenta-1,4-dien-1-yl-(1-ethoxy-2-methylcyclohexa-2,4-dien-1-yl)-dimethylsilane
CID 22555509
2-heptadecylcyclopenta-1,3-diene
CID 91156945
6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene
CID 87976222
ethane;2-propylcyclopenta-1,3-diene
CID 142052577
dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809346
(1-pentoxycyclohexa-2,4-dien-1-yl)benzene
CID 154489063
bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride
CID 22555717
2-(2-methylheptyl)cyclopenta-1,3-diene
CID 175053083
2-(14-butoxytetradecyl)cyclohexa-1,3-diene
CID 145255742
2-[2-(2-cyclopenta-1,4-dien-1-ylethoxy)ethyl]cyclopenta-1,3-diene
CID 15841181
1-tert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-ethoxycyclohexa-1,3-diene
CID 22555659

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene?
The IUPAC name of 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene (CID 87977660) is 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene is CCCCOC1(CC2=CCC=C2)CC=CC=C1C.
What is the InChIKey of 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene?
The InChIKey is YZRSUCHNTCKDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-3-4-13-18-17(12-8-7-9-15(17)2)14-16-10-5-6-11-16/h5,7-11H,3-4,6,12-14H2,1-2H3.
What are the key properties of 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene?
6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene has a molecular weight of 244.38 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-6-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 87977660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).