1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene

C11H17IO — CID 143470513

IUPAC1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene
SMILESCCCCOC1=CC=C(CI)CC1
InChIInChI=1S/C11H17IO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4,6H,2-3,5,7-9H2,1H3
InChIKeyWLNHLHMZOASQFW-UHFFFAOYSA-N
MW292.16 g/mol
LogP3.84
Rot. Bonds5

About 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene

1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene (PubChem CID 143470513) has the molecular formula C11H17IO and a molecular weight of 292.16 g/mol. Its IUPAC name is 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene
PubChem CID143470513
Molecular FormulaC11H17IO
Molecular Weight292.16 g/mol
Exact Mass292.03
IUPAC Name1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene
SMILESCCCCOC1=CC=C(CI)CC1
InChIInChI=1S/C11H17IO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4,6H,2-3,5,7-9H2,1H3
InChIKeyWLNHLHMZOASQFW-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-propoxycyclohexa-1,3-diene
CID 90360498
1-nonoxycyclopenta-1,3-diene
CID 175032458
1,4-dipentoxybenzene
CID 18314717
1-butoxycyclohexa-1,4-diene
CID 11147826
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-butoxy-4,5-dihydro-1,3-thiazole
CID 174476981
(4-methoxycyclohexa-1,3-dien-1-yl)methanethiol
CID 90961704
1,3,5-tributoxybenzene
CID 15933337
5-butoxy-3H-pyridin-4-one
CID 21320059
3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline
CID 57068424
3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline
CID 57133446

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene (CID 143470513) is 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene is CCCCOC1=CC=C(CI)CC1.
What is the InChIKey of 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene?
The InChIKey is WLNHLHMZOASQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4,6H,2-3,5,7-9H2,1H3.
What are the key properties of 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene?
1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene has a molecular weight of 292.16 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 143470513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).