2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate

C21H30N2O6-2 — CID 22769894

IUPAC2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CCCCCCCN=C=O)(CCCCCCCN=C=O)C(=O)[O-]
InChIInChI=1S/C21H32N2O6/c1-18(19(26)27)21(20(28)29,12-8-4-2-6-10-14-22-16-24)13-9-5-3-7-11-15-23-17-25/h1-15H2,(H,26,27)(H,28,29)/p-2
InChIKeyVMMGJXZWWDMUPN-UHFFFAOYSA-L
MW406.48 g/mol
LogP1.38
Rot. Bonds19

About 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate

2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate (PubChem CID 22769894) has the molecular formula C21H30N2O6-2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate.

Molecular Properties

Compound Name2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate
PubChem CID22769894
Molecular FormulaC21H30N2O6-2
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CCCCCCCN=C=O)(CCCCCCCN=C=O)C(=O)[O-]
InChIInChI=1S/C21H32N2O6/c1-18(19(26)27)21(20(28)29,12-8-4-2-6-10-14-22-16-24)13-9-5-3-7-11-15-23-17-25/h1-15H2,(H,26,27)(H,28,29)/p-2
InChIKeyVMMGJXZWWDMUPN-UHFFFAOYSA-L
XLogP1.38
TPSA139.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate?
The IUPAC name of 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate (CID 22769894) is 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate.
What is the SMILES notation for 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate?
The canonical SMILES for 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate is C=C(C(=O)[O-])C(CCCCCCCN=C=O)(CCCCCCCN=C=O)C(=O)[O-].
What is the InChIKey of 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate?
The InChIKey is VMMGJXZWWDMUPN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H32N2O6/c1-18(19(26)27)21(20(28)29,12-8-4-2-6-10-14-22-16-24)13-9-5-3-7-11-15-23-17-25/h1-15H2,(H,26,27)(H,28,29)/p-2.
What are the key properties of 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate?
2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate has a molecular weight of 406.48 g/mol, XLogP of 1.38, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(7-isocyanatoheptyl)-3-methylidenebutanedioate is sourced from PubChem (CID 22769894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).