2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole

C18H27NO — CID 14938253

IUPAC2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESC=CC[C@H]1C=CC=C(C2=NC(C)(C)CO2)[C@@H]1CCCC
InChIInChI=1S/C18H27NO/c1-5-7-11-15-14(9-6-2)10-8-12-16(15)17-19-18(3,4)13-20-17/h6,8,10,12,14-15H,2,5,7,9,11,13H2,1,3-4H3/t14-,15+/m0/s1
InChIKeyMWYNMHXVMGPEFK-LSDHHAIUSA-N
MW273.42 g/mol
LogP4.69
Rot. Bonds6

About 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 14938253) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID14938253
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESC=CC[C@H]1C=CC=C(C2=NC(C)(C)CO2)[C@@H]1CCCC
InChIInChI=1S/C18H27NO/c1-5-7-11-15-14(9-6-2)10-8-12-16(15)17-19-18(3,4)13-20-17/h6,8,10,12,14-15H,2,5,7,9,11,13H2,1,3-4H3/t14-,15+/m0/s1
InChIKeyMWYNMHXVMGPEFK-LSDHHAIUSA-N
XLogP4.69
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 10355846
(4S)-2-[(5R,6S)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 15644480
2-[(5R,6S)-5,6-dimethylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 14938238
1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one
CID 14938241
2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20809438
(1R,2S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N,N,2-tris(prop-2-enyl)-1,2-dihydronaphthalen-1-amine
CID 10784892
5-butyl-1-ethenylcyclohexa-1,3-diene
CID 14764390
2-(2-butyl-3-methylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14197394
2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 4296341
4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde
CID 175377299
2-[(9E,11E)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370410
4,4-dimethyl-2-[(4E,10E,13E)-nonadeca-4,10,13-trienyl]-5H-1,3-oxazole
CID 6422236

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 14938253) is 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole is C=CC[C@H]1C=CC=C(C2=NC(C)(C)CO2)[C@@H]1CCCC.
What is the InChIKey of 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is MWYNMHXVMGPEFK-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-7-11-15-14(9-6-2)10-8-12-16(15)17-19-18(3,4)13-20-17/h6,8,10,12,14-15H,2,5,7,9,11,13H2,1,3-4H3/t14-,15+/m0/s1.
What are the key properties of 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 273.42 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 14938253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).