[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate

C24H36O4 — CID 162955119

IUPAC[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate
SMILESCC(=O)OC/C1=C\C=C(\C(C)C)[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC1
InChIInChI=1S/C24H36O4/c1-17(2)23-14-13-22(16-27-20(5)25)12-8-10-18(3)9-7-11-19(4)15-24(23)28-21(6)26/h10-11,13-14,17,24H,7-9,12,15-16H2,1-6H3/b18-10+,19-11+,22-13-,23-14-/t24-/m1/s1
InChIKeyNNSUTKYOCUOXJH-FIMIFSETSA-N
MW388.55 g/mol
LogP5.85
Rot. Bonds4

About [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate

[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate (PubChem CID 162955119) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate
PubChem CID162955119
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate
SMILESCC(=O)OC/C1=C\C=C(\C(C)C)[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC1
InChIInChI=1S/C24H36O4/c1-17(2)23-14-13-22(16-27-20(5)25)12-8-10-18(3)9-7-11-19(4)15-24(23)28-21(6)26/h10-11,13-14,17,24H,7-9,12,15-16H2,1-6H3/b18-10+,19-11+,22-13-,23-14-/t24-/m1/s1
InChIKeyNNSUTKYOCUOXJH-FIMIFSETSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate?
The IUPAC name of [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate (CID 162955119) is [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate.
What is the SMILES notation for [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate?
The canonical SMILES for [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate is CC(=O)OC/C1=C\C=C(\C(C)C)[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC1.
What is the InChIKey of [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate?
The InChIKey is NNSUTKYOCUOXJH-FIMIFSETSA-N. The full InChI is InChI=1S/C24H36O4/c1-17(2)23-14-13-22(16-27-20(5)25)12-8-10-18(3)9-7-11-19(4)15-24(23)28-21(6)26/h10-11,13-14,17,24H,7-9,12,15-16H2,1-6H3/b18-10+,19-11+,22-13-,23-14-/t24-/m1/s1.
What are the key properties of [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate?
[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate has a molecular weight of 388.55 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate is sourced from PubChem (CID 162955119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).