propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

C19H34O3 — CID 123654534

IUPACpropan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C(=O)OC(C)C)=C(C)C=CC[C@@H](C)CCCC(C)C
InChIInChI=1S/C19H34O3/c1-14(2)10-8-11-16(5)12-9-13-17(6)18(21-7)19(20)22-15(3)4/h9,13-16H,8,10-12H2,1-7H3/t16-/m0/s1
InChIKeyBLBICPRFEANLPD-INIZCTEOSA-N
MW310.48 g/mol
LogP5.27
Rot. Bonds10

About propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 123654534) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID123654534
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namepropan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C(=O)OC(C)C)=C(C)C=CC[C@@H](C)CCCC(C)C
InChIInChI=1S/C19H34O3/c1-14(2)10-8-11-16(5)12-9-13-17(6)18(21-7)19(20)22-15(3)4/h9,13-16H,8,10-12H2,1-7H3/t16-/m0/s1
InChIKeyBLBICPRFEANLPD-INIZCTEOSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E,2R,6R)-6,10-dimethylundec-3-en-2-yl] methyl carbonate
CID 14368742
[(2R,6R)-6,10-dimethylundec-3-en-2-yl] acetate
CID 54562793
(2E)-3,7,11-trimethyldodeca-2,4-diene
CID 175358855
potassium (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 23666617
propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 6710719
propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 5366546
propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 16722132
2,6,10,15,19,23-hexamethyltetracos-12-ene
CID 154734430
2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene
CID 85447618
7,11-dimethyldodeca-2,4-dienamide
CID 54142577
prop-2-enyl 7,11-dimethyldodeca-2,4-dienoate
CID 54552604
(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 169439765

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 123654534) is propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is COC(C(=O)OC(C)C)=C(C)C=CC[C@@H](C)CCCC(C)C.
What is the InChIKey of propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is BLBICPRFEANLPD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H34O3/c1-14(2)10-8-11-16(5)12-9-13-17(6)18(21-7)19(20)22-15(3)4/h9,13-16H,8,10-12H2,1-7H3/t16-/m0/s1.
What are the key properties of propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 310.48 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 123654534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).