acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione

C45H86N2O5 — CID 173049908

IUPACacetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
SMILESCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)C(NCCO)C(C)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C43H82N2O3.C2H4O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(47)42(44-38-39-46)43(3,45(4)5)41(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-2(3)4/h20-23,42,44,46H,6-19,24-39H2,1-5H3;1H3,(H,3,4)/b22-20-,23-21-;
InChIKeyRGJIBKUXADEMSC-LQDDAWAPSA-N
MW735.19 g/mol
LogP11.56
Rot. Bonds37

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

acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione (PubChem CID 173049908) has the molecular formula C45H86N2O5 and a molecular weight of 735.19 g/mol. Its IUPAC name is acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione.

Molecular Properties

Compound Nameacetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
PubChem CID173049908
Molecular FormulaC45H86N2O5
Molecular Weight735.19 g/mol
Exact Mass734.65
IUPAC Nameacetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
SMILESCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)C(NCCO)C(C)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C43H82N2O3.C2H4O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(47)42(44-38-39-46)43(3,45(4)5)41(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-2(3)4/h20-23,42,44,46H,6-19,24-39H2,1-5H3;1H3,(H,3,4)/b22-20-,23-21-;
InChIKeyRGJIBKUXADEMSC-LQDDAWAPSA-N
XLogP11.56
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 511.56
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)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The IUPAC name of acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione (CID 173049908) is acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione.
What is the SMILES notation for acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The canonical SMILES for acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione is CC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)C(NCCO)C(C)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C.
What is the InChIKey of acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The InChIKey is RGJIBKUXADEMSC-LQDDAWAPSA-N. The full InChI is InChI=1S/C43H82N2O3.C2H4O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(47)42(44-38-39-46)43(3,45(4)5)41(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-2(3)4/h20-23,42,44,46H,6-19,24-39H2,1-5H3;1H3,(H,3,4)/b22-20-,23-21-;.
What are the key properties of acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione?
acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione has a molecular weight of 735.19 g/mol, XLogP of 11.56, 37 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)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione is sourced from PubChem (CID 173049908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).