dipentan-3-yl (2E,7E)-nona-2,7-dienedioate

C19H32O4 — CID 102397802

IUPACdipentan-3-yl (2E,7E)-nona-2,7-dienedioate
SMILESCCC(CC)OC(=O)/C=C/CCC/C=C/C(=O)OC(CC)CC
InChIInChI=1S/C19H32O4/c1-5-16(6-2)22-18(20)14-12-10-9-11-13-15-19(21)23-17(7-3)8-4/h12-17H,5-11H2,1-4H3/b14-12+,15-13+
InChIKeyPYDWLMSPLPUIPW-QUMQEAAQSA-N
MW324.46 g/mol
LogP4.73
Rot. Bonds12

About dipentan-3-yl (2E,7E)-nona-2,7-dienedioate

dipentan-3-yl (2E,7E)-nona-2,7-dienedioate (PubChem CID 102397802) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is dipentan-3-yl (2E,7E)-nona-2,7-dienedioate.

Molecular Properties

Compound Namedipentan-3-yl (2E,7E)-nona-2,7-dienedioate
PubChem CID102397802
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namedipentan-3-yl (2E,7E)-nona-2,7-dienedioate
SMILESCCC(CC)OC(=O)/C=C/CCC/C=C/C(=O)OC(CC)CC
InChIInChI=1S/C19H32O4/c1-5-16(6-2)22-18(20)14-12-10-9-11-13-15-19(21)23-17(7-3)8-4/h12-17H,5-11H2,1-4H3/b14-12+,15-13+
InChIKeyPYDWLMSPLPUIPW-QUMQEAAQSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
5-ethyl-2(5H)-furanone
CID 16997
Ethyl 2-octenoate, (2E)-
CID 5364399
Butyl oct-2-enoate
CID 93661
Butyl hex-2-enoate
CID 575426
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Ethyl hex-2-enoate
CID 519129
Ethyl (3Z)-hexenoate
CID 12349896
Cavipetin B
CID 11237396
Ethyl (2Z)-oct-2-enoate
CID 5352768

Frequently Asked Questions

What is the IUPAC name of dipentan-3-yl (2E,7E)-nona-2,7-dienedioate?
The IUPAC name of dipentan-3-yl (2E,7E)-nona-2,7-dienedioate (CID 102397802) is dipentan-3-yl (2E,7E)-nona-2,7-dienedioate.
What is the SMILES notation for dipentan-3-yl (2E,7E)-nona-2,7-dienedioate?
The canonical SMILES for dipentan-3-yl (2E,7E)-nona-2,7-dienedioate is CCC(CC)OC(=O)/C=C/CCC/C=C/C(=O)OC(CC)CC.
What is the InChIKey of dipentan-3-yl (2E,7E)-nona-2,7-dienedioate?
The InChIKey is PYDWLMSPLPUIPW-QUMQEAAQSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-16(6-2)22-18(20)14-12-10-9-11-13-15-19(21)23-17(7-3)8-4/h12-17H,5-11H2,1-4H3/b14-12+,15-13+.
What are the key properties of dipentan-3-yl (2E,7E)-nona-2,7-dienedioate?
dipentan-3-yl (2E,7E)-nona-2,7-dienedioate has a molecular weight of 324.46 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentan-3-yl (2E,7E)-nona-2,7-dienedioate is sourced from PubChem (CID 102397802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).