methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde

C25H38O7 — CID 142038512

IUPACmethanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde
SMILESC=CC(=O)OCC(CCCC)(CCCC)CC(=O)OC.CO.O=Cc1ccccc1C=O
InChIInChI=1S/C16H28O4.C8H6O2.CH4O/c1-5-8-10-16(11-9-6-2,12-15(18)19-4)13-20-14(17)7-3;9-5-7-3-1-2-4-8(7)6-10;1-2/h7H,3,5-6,8-13H2,1-2,4H3;1-6H;2H,1H3
InChIKeyIQSVIAVMQOKLOO-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.57
Rot. Bonds13

About methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde

methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde (PubChem CID 142038512) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde.

Molecular Properties

Compound Namemethanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde
PubChem CID142038512
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Namemethanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde
SMILESC=CC(=O)OCC(CCCC)(CCCC)CC(=O)OC.CO.O=Cc1ccccc1C=O
InChIInChI=1S/C16H28O4.C8H6O2.CH4O/c1-5-8-10-16(11-9-6-2,12-15(18)19-4)13-20-14(17)7-3;9-5-7-3-1-2-4-8(7)6-10;1-2/h7H,3,5-6,8-13H2,1-2,4H3;1-6H;2H,1H3
InChIKeyIQSVIAVMQOKLOO-UHFFFAOYSA-N
XLogP4.57
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-phenyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 139685478
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
butyl prop-2-enoate;1,2-xylene
CID 70409011
[2-ethyl-5-methylperoxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 121324124
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
[2-(phenoxymethoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 20746570
butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
CID 67725211
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
CID 159790625
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde?
The IUPAC name of methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde (CID 142038512) is methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde.
What is the SMILES notation for methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde?
The canonical SMILES for methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde is C=CC(=O)OCC(CCCC)(CCCC)CC(=O)OC.CO.O=Cc1ccccc1C=O.
What is the InChIKey of methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde?
The InChIKey is IQSVIAVMQOKLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4.C8H6O2.CH4O/c1-5-8-10-16(11-9-6-2,12-15(18)19-4)13-20-14(17)7-3;9-5-7-3-1-2-4-8(7)6-10;1-2/h7H,3,5-6,8-13H2,1-2,4H3;1-6H;2H,1H3.
What are the key properties of methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde?
methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde has a molecular weight of 450.57 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 3-butyl-3-(prop-2-enoyloxymethyl)heptanoate;phthalaldehyde is sourced from PubChem (CID 142038512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).