1-butoxycyclohexa-1,4-diene

C10H16O — CID 11147826

IUPAC1-butoxycyclohexa-1,4-diene
SMILESCCCCOC1=CCC=CC1
InChIInChI=1S/C10H16O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyNNLPESLWMRIKFG-UHFFFAOYSA-N
MW152.24 g/mol
LogP3.04
Rot. Bonds4

About 1-butoxycyclohexa-1,4-diene

1-butoxycyclohexa-1,4-diene (PubChem CID 11147826) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-butoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1-butoxycyclohexa-1,4-diene
PubChem CID11147826
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1-butoxycyclohexa-1,4-diene
SMILESCCCCOC1=CCC=CC1
InChIInChI=1S/C10H16O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyNNLPESLWMRIKFG-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-nonoxycyclopenta-1,3-diene
CID 175032458
1-(decoxymethyl)cyclohexa-1,4-diene
CID 57118172
1-(2-cyclopenta-1,3-dien-1-yloxyethoxy)cyclopenta-1,3-diene
CID 13032212
4-cyclohexa-1,4-dien-1-yloxy-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 91099808
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
1,3,5-tributoxybenzene
CID 15933337
1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene
CID 143470513
1,4-dipentoxybenzene
CID 18314717
9,10-diheptoxy-1,4-dihydroanthracene
CID 153323236
4-butoxycyclohexa-1,4,5-trien-1-amine
CID 89035626
9,10-dihexoxy-1,4-dihydroanthracene
CID 139881183
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 1-butoxycyclohexa-1,4-diene?
The IUPAC name of 1-butoxycyclohexa-1,4-diene (CID 11147826) is 1-butoxycyclohexa-1,4-diene.
What is the SMILES notation for 1-butoxycyclohexa-1,4-diene?
The canonical SMILES for 1-butoxycyclohexa-1,4-diene is CCCCOC1=CCC=CC1.
What is the InChIKey of 1-butoxycyclohexa-1,4-diene?
The InChIKey is NNLPESLWMRIKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 1-butoxycyclohexa-1,4-diene?
1-butoxycyclohexa-1,4-diene has a molecular weight of 152.24 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycyclohexa-1,4-diene is sourced from PubChem (CID 11147826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).