acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione

C45H86N2O5 — CID 173129853

IUPACacetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
SMILESCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)C)C(NCCO)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H82N2O3.C2H4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)40(39-45(3)4)43(44-37-38-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2(3)4/h19-22,40,43-44,46H,5-18,23-39H2,1-4H3;1H3,(H,3,4)/b21-19-,22-20-;
InChIKeyCZGGZYUIYCFMMD-JDVCJPALSA-N
MW735.19 g/mol
LogP11.42
Rot. Bonds38

About acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione

acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione (PubChem CID 173129853) has the molecular formula C45H86N2O5 and a molecular weight of 735.19 g/mol. Its IUPAC name is acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione.

Molecular Properties

Compound Nameacetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
PubChem CID173129853
Molecular FormulaC45H86N2O5
Molecular Weight735.19 g/mol
Exact Mass734.65
IUPAC Nameacetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
SMILESCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)C)C(NCCO)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H82N2O3.C2H4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)40(39-45(3)4)43(44-37-38-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2(3)4/h19-22,40,43-44,46H,5-18,23-39H2,1-4H3;1H3,(H,3,4)/b21-19-,22-20-;
InChIKeyCZGGZYUIYCFMMD-JDVCJPALSA-N
XLogP11.42
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione?
The IUPAC name of acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione (CID 173129853) is acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione.
What is the SMILES notation for acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione?
The canonical SMILES for acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione is CC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)C)C(NCCO)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione?
The InChIKey is CZGGZYUIYCFMMD-JDVCJPALSA-N. The full InChI is InChI=1S/C43H82N2O3.C2H4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)40(39-45(3)4)43(44-37-38-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2(3)4/h19-22,40,43-44,46H,5-18,23-39H2,1-4H3;1H3,(H,3,4)/b21-19-,22-20-;.
What are the key properties of acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione?
acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione has a molecular weight of 735.19 g/mol, XLogP of 11.42, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione is sourced from PubChem (CID 173129853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).