(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

C19H29NO — CID 15644480

IUPAC(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
SMILESC=CC[C@@H]1C=CC=C(C2=N[C@@H](C(C)C)CO2)[C@H]1CCCC
InChIInChI=1S/C19H29NO/c1-5-7-11-16-15(9-6-2)10-8-12-17(16)19-20-18(13-21-19)14(3)4/h6,8,10,12,14-16,18H,2,5,7,9,11,13H2,1,3-4H3/t15-,16+,18-/m1/s1
InChIKeyPJTIDCJIEQEXRN-SOLBZPMBSA-N
MW287.45 g/mol
LogP4.93
Rot. Bonds7

About (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

(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 (PubChem CID 15644480) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15644480
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(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
SMILESC=CC[C@@H]1C=CC=C(C2=N[C@@H](C(C)C)CO2)[C@H]1CCCC
InChIInChI=1S/C19H29NO/c1-5-7-11-16-15(9-6-2)10-8-12-17(16)19-20-18(13-21-19)14(3)4/h6,8,10,12,14-16,18H,2,5,7,9,11,13H2,1,3-4H3/t15-,16+,18-/m1/s1
InChIKeyPJTIDCJIEQEXRN-SOLBZPMBSA-N
XLogP4.93
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 10355846
chromium;bis(2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenol);prop-1-ene
CID 135490448
(4R)-4-propan-2-yl-2-[6-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridazin-3-yl]-4,5-dihydro-1,3-oxazole
CID 132550078
5-decoxy-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenol
CID 136694445
tributyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]stannane
CID 23279681
(4R)-2-[2,5-dimethyl-3-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 175482687
4-propan-2-yl-2-[2-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 123940471
5-butyl-1-ethenylcyclohexa-1,3-diene
CID 14764390
(4R)-4-[(2R)-butan-2-yl]-2-[(4R)-4-[(2R)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazole
CID 154728762
CID 10086306
CID 10086306
4-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzaldehyde
CID 54342974

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@H]1C=CC=C(C2=N[C@@H](C(C)C)CO2)[C@H]1CCCC.
What is the InChIKey of (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?
The InChIKey is PJTIDCJIEQEXRN-SOLBZPMBSA-N. The full InChI is InChI=1S/C19H29NO/c1-5-7-11-16-15(9-6-2)10-8-12-17(16)19-20-18(13-21-19)14(3)4/h6,8,10,12,14-16,18H,2,5,7,9,11,13H2,1,3-4H3/t15-,16+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 287.45 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15644480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).