ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C27H58N4O4 — CID 153392352

IUPACethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=C(O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(C(CC)CCC)CC1.CC.CC.CC
InChIInChI=1S/C21H40N4O4.3C2H6/c1-4-6-20(5-2)25-13-11-23(17-19(3)27)9-7-22(15-16-26)8-10-24(12-14-25)18-21(28)29;3*1-2/h16,20,27H,3-15,17-18H2,1-2H3,(H,28,29);3*1-2H3
InChIKeyCMBSHBFJGYJCOK-UHFFFAOYSA-N
MW502.79 g/mol
LogP4.22
Rot. Bonds10

About ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 153392352) has the molecular formula C27H58N4O4 and a molecular weight of 502.79 g/mol. Its IUPAC name is ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID153392352
Molecular FormulaC27H58N4O4
Molecular Weight502.79 g/mol
Exact Mass502.45
IUPAC Nameethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=C(O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(C(CC)CCC)CC1.CC.CC.CC
InChIInChI=1S/C21H40N4O4.3C2H6/c1-4-6-20(5-2)25-13-11-23(17-19(3)27)9-7-22(15-16-26)8-10-24(12-14-25)18-21(28)29;3*1-2/h16,20,27H,3-15,17-18H2,1-2H3,(H,28,29);3*1-2H3
InChIKeyCMBSHBFJGYJCOK-UHFFFAOYSA-N
XLogP4.22
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.79
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 153392352) is ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=C(O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(C(CC)CCC)CC1.CC.CC.CC.
What is the InChIKey of ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CMBSHBFJGYJCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O4.3C2H6/c1-4-6-20(5-2)25-13-11-23(17-19(3)27)9-7-22(15-16-26)8-10-24(12-14-25)18-21(28)29;3*1-2/h16,20,27H,3-15,17-18H2,1-2H3,(H,28,29);3*1-2H3.
What are the key properties of ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 502.79 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 153392352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).