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

C18H25NO — CID 10355846

IUPAC2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-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/C18H25NO/c1-5-7-11-15-14(9-6-2)10-8-12-16(15)17-19-18(3,4)13-20-17/h2,8,10,12,14-15H,5,7,9,11,13H2,1,3-4H3/t14-,15+/m1/s1
InChIKeyCFNXTYVBICFNEY-CABCVRRESA-N
MW271.40 g/mol
LogP4.14
Rot. Bonds5

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

2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 10355846) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID10355846
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-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/C18H25NO/c1-5-7-11-15-14(9-6-2)10-8-12-16(15)17-19-18(3,4)13-20-17/h2,8,10,12,14-15H,5,7,9,11,13H2,1,3-4H3/t14-,15+/m1/s1
InChIKeyCFNXTYVBICFNEY-CABCVRRESA-N
XLogP4.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 14938253
2-[(5R,6S)-5,6-dimethylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 14938238
(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
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
2-(2-butyl-3-methylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14197394
2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 10378605
2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 4296341
3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile
CID 13170197
2-(2-bromo-4-pentylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 15327816
4,4-dimethyl-2-[1-(2-octylphenyl)cyclopentyl]-5H-1,3-oxazole
CID 86092698
2-[(2R,3R)-2,3-dimethyl-3-propyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101212518

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 10355846) is 2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-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-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is CFNXTYVBICFNEY-CABCVRRESA-N. The full InChI is InChI=1S/C18H25NO/c1-5-7-11-15-14(9-6-2)10-8-12-16(15)17-19-18(3,4)13-20-17/h2,8,10,12,14-15H,5,7,9,11,13H2,1,3-4H3/t14-,15+/m1/s1.
What are the key properties of 2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 271.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 10355846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).