methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate

C25H41NO3P+ — CID 71172331

IUPACmethyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate
SMILESCOC(=O)/C(=C/CC[P+]1(C2CCCCC2)C2CCCCC23CCCCC31)NC(C)=O
InChIInChI=1S/C25H40NO3P/c1-19(27)26-21(24(28)29-2)13-10-18-30(20-11-4-3-5-12-20)22-14-6-8-16-25(22)17-9-7-15-23(25)30/h13,20,22-23H,3-12,14-18H2,1-2H3/p+1/b21-13-
InChIKeyXEYLCLUAYUJRKO-BKUYFWCQSA-O
MW434.58 g/mol
LogP5.80
Rot. Bonds6

About methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate

methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate (PubChem CID 71172331) has the molecular formula C25H41NO3P+ and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate
PubChem CID71172331
Molecular FormulaC25H41NO3P+
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Namemethyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate
SMILESCOC(=O)/C(=C/CC[P+]1(C2CCCCC2)C2CCCCC23CCCCC31)NC(C)=O
InChIInChI=1S/C25H40NO3P/c1-19(27)26-21(24(28)29-2)13-10-18-30(20-11-4-3-5-12-20)22-14-6-8-16-25(22)17-9-7-15-23(25)30/h13,20,22-23H,3-12,14-18H2,1-2H3/p+1/b21-13-
InChIKeyXEYLCLUAYUJRKO-BKUYFWCQSA-O
XLogP5.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate?
The IUPAC name of methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate (CID 71172331) is methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate?
The canonical SMILES for methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate is COC(=O)/C(=C/CC[P+]1(C2CCCCC2)C2CCCCC23CCCCC31)NC(C)=O.
What is the InChIKey of methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate?
The InChIKey is XEYLCLUAYUJRKO-BKUYFWCQSA-O. The full InChI is InChI=1S/C25H40NO3P/c1-19(27)26-21(24(28)29-2)13-10-18-30(20-11-4-3-5-12-20)22-14-6-8-16-25(22)17-9-7-15-23(25)30/h13,20,22-23H,3-12,14-18H2,1-2H3/p+1/b21-13-.
What are the key properties of methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate?
methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate has a molecular weight of 434.58 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate is sourced from PubChem (CID 71172331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).