ditert-butyl 2,15-dicyclopropylhexadecanedioate

C30H54O4 — CID 66795575

IUPACditert-butyl 2,15-dicyclopropylhexadecanedioate
SMILESCC(C)(C)OC(=O)C(CCCCCCCCCCCCC(C(=O)OC(C)(C)C)C1CC1)C1CC1
InChIInChI=1S/C30H54O4/c1-29(2,3)33-27(31)25(23-19-20-23)17-15-13-11-9-7-8-10-12-14-16-18-26(24-21-22-24)28(32)34-30(4,5)6/h23-26H,7-22H2,1-6H3
InChIKeyMNDQEKOJNRPPEN-UHFFFAOYSA-N
MW478.76 g/mol
LogP8.40
Rot. Bonds17

About ditert-butyl 2,15-dicyclopropylhexadecanedioate

ditert-butyl 2,15-dicyclopropylhexadecanedioate (PubChem CID 66795575) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is ditert-butyl 2,15-dicyclopropylhexadecanedioate.

Molecular Properties

Compound Nameditert-butyl 2,15-dicyclopropylhexadecanedioate
PubChem CID66795575
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Nameditert-butyl 2,15-dicyclopropylhexadecanedioate
SMILESCC(C)(C)OC(=O)C(CCCCCCCCCCCCC(C(=O)OC(C)(C)C)C1CC1)C1CC1
InChIInChI=1S/C30H54O4/c1-29(2,3)33-27(31)25(23-19-20-23)17-15-13-11-9-7-8-10-12-14-16-18-26(24-21-22-24)28(32)34-30(4,5)6/h23-26H,7-22H2,1-6H3
InChIKeyMNDQEKOJNRPPEN-UHFFFAOYSA-N
XLogP8.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,15-dicyclopropylhexadecanedioate?
The IUPAC name of ditert-butyl 2,15-dicyclopropylhexadecanedioate (CID 66795575) is ditert-butyl 2,15-dicyclopropylhexadecanedioate.
What is the SMILES notation for ditert-butyl 2,15-dicyclopropylhexadecanedioate?
The canonical SMILES for ditert-butyl 2,15-dicyclopropylhexadecanedioate is CC(C)(C)OC(=O)C(CCCCCCCCCCCCC(C(=O)OC(C)(C)C)C1CC1)C1CC1.
What is the InChIKey of ditert-butyl 2,15-dicyclopropylhexadecanedioate?
The InChIKey is MNDQEKOJNRPPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O4/c1-29(2,3)33-27(31)25(23-19-20-23)17-15-13-11-9-7-8-10-12-14-16-18-26(24-21-22-24)28(32)34-30(4,5)6/h23-26H,7-22H2,1-6H3.
What are the key properties of ditert-butyl 2,15-dicyclopropylhexadecanedioate?
ditert-butyl 2,15-dicyclopropylhexadecanedioate has a molecular weight of 478.76 g/mol, XLogP of 8.40, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,15-dicyclopropylhexadecanedioate is sourced from PubChem (CID 66795575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).