[(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate

C40H71NO6 — CID 58070129

IUPAC[(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC1CCCCCCCC/C=C\CCCCCC(=O)OCOC(=O)CCCCC/C=C\CCCCCCCC1
InChIInChI=1S/C40H71NO6/c1-41(2)35-29-34-40(44)47-37-30-25-21-17-13-9-5-3-7-11-15-19-23-27-32-38(42)45-36-46-39(43)33-28-24-20-16-12-8-4-6-10-14-18-22-26-31-37/h7-8,11-12,37H,3-6,9-10,13-36H2,1-2H3/b11-7-,12-8-
InChIKeyREUBENYHCSPAMA-OXAWKVHCSA-N
MW662.01 g/mol
LogP10.55
Rot. Bonds5

About [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate

[(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate (PubChem CID 58070129) has the molecular formula C40H71NO6 and a molecular weight of 662.01 g/mol. Its IUPAC name is [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate
PubChem CID58070129
Molecular FormulaC40H71NO6
Molecular Weight662.01 g/mol
Exact Mass661.53
IUPAC Name[(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC1CCCCCCCC/C=C\CCCCCC(=O)OCOC(=O)CCCCC/C=C\CCCCCCCC1
InChIInChI=1S/C40H71NO6/c1-41(2)35-29-34-40(44)47-37-30-25-21-17-13-9-5-3-7-11-15-19-23-27-32-38(42)45-36-46-39(43)33-28-24-20-16-12-8-4-6-10-14-18-22-26-31-37/h7-8,11-12,37H,3-6,9-10,13-36H2,1-2H3/b11-7-,12-8-
InChIKeyREUBENYHCSPAMA-OXAWKVHCSA-N
XLogP10.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.01
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate (CID 58070129) is [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate is CN(C)CCCC(=O)OC1CCCCCCCC/C=C\CCCCCC(=O)OCOC(=O)CCCCC/C=C\CCCCCCCC1.
What is the InChIKey of [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate?
The InChIKey is REUBENYHCSPAMA-OXAWKVHCSA-N. The full InChI is InChI=1S/C40H71NO6/c1-41(2)35-29-34-40(44)47-37-30-25-21-17-13-9-5-3-7-11-15-19-23-27-32-38(42)45-36-46-39(43)33-28-24-20-16-12-8-4-6-10-14-18-22-26-31-37/h7-8,11-12,37H,3-6,9-10,13-36H2,1-2H3/b11-7-,12-8-.
What are the key properties of [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate?
[(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate has a molecular weight of 662.01 g/mol, XLogP of 10.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10Z,29Z)-4,36-dioxo-1,3-dioxacyclohexatriaconta-10,29-dien-20-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 58070129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).