ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate

C38H70I2O4 — CID 158232820

IUPACethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate
SMILESC=C(C)OC(=O)CC(C)Cc1ccccc1.CC.CC.CC.CC.CC.CC.COC(=O)CC(C)Cc1ccccc1.II
InChIInChI=1S/C14H18O2.C12H16O2.6C2H6.I2/c1-11(2)16-14(15)10-12(3)9-13-7-5-4-6-8-13;1-10(9-12(13)14-2)8-11-6-4-3-5-7-11;7*1-2/h4-8,12H,1,9-10H2,2-3H3;3-7,10H,8-9H2,1-2H3;6*1-2H3;
InChIKeyGEPAFTRFBZPKBM-UHFFFAOYSA-N
MW844.78 g/mol
LogP13.69
Rot. Bonds9

About ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate

ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate (PubChem CID 158232820) has the molecular formula C38H70I2O4 and a molecular weight of 844.78 g/mol. Its IUPAC name is ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate.

Molecular Properties

Compound Nameethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate
PubChem CID158232820
Molecular FormulaC38H70I2O4
Molecular Weight844.78 g/mol
Exact Mass844.34
IUPAC Nameethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate
SMILESC=C(C)OC(=O)CC(C)Cc1ccccc1.CC.CC.CC.CC.CC.CC.COC(=O)CC(C)Cc1ccccc1.II
InChIInChI=1S/C14H18O2.C12H16O2.6C2H6.I2/c1-11(2)16-14(15)10-12(3)9-13-7-5-4-6-8-13;1-10(9-12(13)14-2)8-11-6-4-3-5-7-11;7*1-2/h4-8,12H,1,9-10H2,2-3H3;3-7,10H,8-9H2,1-2H3;6*1-2H3;
InChIKeyGEPAFTRFBZPKBM-UHFFFAOYSA-N
XLogP13.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.78
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-benzyl-5-methyl-4-methylidenehexanoate
CID 157247703
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
(5R)-2,5-dimethyl-6-phenylhexan-3-one;3-methylbutan-2-one
CID 162136934
methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid
CID 161176679
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 3-(benzylamino)butanoate
CID 13416927

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate?
The IUPAC name of ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate (CID 158232820) is ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate.
What is the SMILES notation for ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate?
The canonical SMILES for ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate is C=C(C)OC(=O)CC(C)Cc1ccccc1.CC.CC.CC.CC.CC.CC.COC(=O)CC(C)Cc1ccccc1.II.
What is the InChIKey of ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate?
The InChIKey is GEPAFTRFBZPKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C12H16O2.6C2H6.I2/c1-11(2)16-14(15)10-12(3)9-13-7-5-4-6-8-13;1-10(9-12(13)14-2)8-11-6-4-3-5-7-11;7*1-2/h4-8,12H,1,9-10H2,2-3H3;3-7,10H,8-9H2,1-2H3;6*1-2H3;.
What are the key properties of ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate?
ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate has a molecular weight of 844.78 g/mol, XLogP of 13.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate is sourced from PubChem (CID 158232820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).