bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate

C25H38O4 — CID 171775158

IUPACbis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H38O4/c1-15(21(27)29-19-14-17-9-11-25(19,7)23(17,4)5)12-20(26)28-18-13-16-8-10-24(18,6)22(16,2)3/h12,16-19H,8-11,13-14H2,1-7H3/b15-12+
InChIKeyMQYIQZIQEGBUJW-NTCAYCPXSA-N
MW402.58 g/mol
LogP5.45
Rot. Bonds4

About bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate

bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate (PubChem CID 171775158) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
PubChem CID171775158
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namebis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H38O4/c1-15(21(27)29-19-14-17-9-11-25(19,7)23(17,4)5)12-20(26)28-18-13-16-8-10-24(18,6)22(16,2)3/h12,16-19H,8-11,13-14H2,1-7H3/b15-12+
InChIKeyMQYIQZIQEGBUJW-NTCAYCPXSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate
CID 15965832
(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515

Frequently Asked Questions

What is the IUPAC name of bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate?
The IUPAC name of bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate (CID 171775158) is bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate.
What is the SMILES notation for bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate?
The canonical SMILES for bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate is C/C(=C\C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate?
The InChIKey is MQYIQZIQEGBUJW-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H38O4/c1-15(21(27)29-19-14-17-9-11-25(19,7)23(17,4)5)12-20(26)28-18-13-16-8-10-24(18,6)22(16,2)3/h12,16-19H,8-11,13-14H2,1-7H3/b15-12+.
What are the key properties of bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate?
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate has a molecular weight of 402.58 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 171775158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).