methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate

C55H98O11 — CID 158796963

IUPACmethane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate
SMILESC.C.C.C.C.C.C.C.C.C.CC(=O)OC(C)COCc1ccccc1.CC(=O)OCCOCc1ccccc1.CC(=O)OCCOCc1ccccc1.CC(CCc1ccccc1)OC=O
InChIInChI=1S/C12H16O3.2C11H14O3.C11H14O2.10CH4/c1-10(15-11(2)13)8-14-9-12-6-4-3-5-7-12;2*1-10(12)14-8-7-13-9-11-5-3-2-4-6-11;1-10(13-9-12)7-8-11-5-3-2-4-6-11;;;;;;;;;;/h3-7,10H,8-9H2,1-2H3;2*2-6H,7-9H2,1H3;2-6,9-10H,7-8H2,1H3;10*1H4
InChIKeyISZCDWZLQWECAI-UHFFFAOYSA-N
MW935.38 g/mol
LogP14.23
Rot. Bonds20

About methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate

methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate (PubChem CID 158796963) has the molecular formula C55H98O11 and a molecular weight of 935.38 g/mol. Its IUPAC name is methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate.

Molecular Properties

Compound Namemethane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate
PubChem CID158796963
Molecular FormulaC55H98O11
Molecular Weight935.38 g/mol
Exact Mass934.71
IUPAC Namemethane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate
SMILESC.C.C.C.C.C.C.C.C.C.CC(=O)OC(C)COCc1ccccc1.CC(=O)OCCOCc1ccccc1.CC(=O)OCCOCc1ccccc1.CC(CCc1ccccc1)OC=O
InChIInChI=1S/C12H16O3.2C11H14O3.C11H14O2.10CH4/c1-10(15-11(2)13)8-14-9-12-6-4-3-5-7-12;2*1-10(12)14-8-7-13-9-11-5-3-2-4-6-11;1-10(13-9-12)7-8-11-5-3-2-4-6-11;;;;;;;;;;/h3-7,10H,8-9H2,1-2H3;2*2-6H,7-9H2,1H3;2-6,9-10H,7-8H2,1H3;10*1H4
InChIKeyISZCDWZLQWECAI-UHFFFAOYSA-N
XLogP14.23
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.38
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
2-phenylethyl acetate
CID 7654
1-(4-phenylmethoxyphenoxy)propan-2-yl acetate
CID 54480267
1-[(4-methylphenyl)methoxy]propan-2-yl formate
CID 58861581
acetic acid;2-phenylethyl acetate
CID 174791962
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
[(Z)-5-acetyloxy-2-methyl-7-phenylhept-2-enyl] acetate
CID 10566425
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262

Frequently Asked Questions

What is the IUPAC name of methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate?
The IUPAC name of methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate (CID 158796963) is methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate.
What is the SMILES notation for methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate?
The canonical SMILES for methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate is C.C.C.C.C.C.C.C.C.C.CC(=O)OC(C)COCc1ccccc1.CC(=O)OCCOCc1ccccc1.CC(=O)OCCOCc1ccccc1.CC(CCc1ccccc1)OC=O.
What is the InChIKey of methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate?
The InChIKey is ISZCDWZLQWECAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.2C11H14O3.C11H14O2.10CH4/c1-10(15-11(2)13)8-14-9-12-6-4-3-5-7-12;2*1-10(12)14-8-7-13-9-11-5-3-2-4-6-11;1-10(13-9-12)7-8-11-5-3-2-4-6-11;;;;;;;;;;/h3-7,10H,8-9H2,1-2H3;2*2-6H,7-9H2,1H3;2-6,9-10H,7-8H2,1H3;10*1H4.
What are the key properties of methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate?
methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate has a molecular weight of 935.38 g/mol, XLogP of 14.23, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-phenylbutan-2-yl formate;bis(2-phenylmethoxyethyl acetate);1-phenylmethoxypropan-2-yl acetate is sourced from PubChem (CID 158796963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).