dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate

C17H30O4 — CID 88549008

IUPACdipropyl (Z)-2-hexyl-3-methylbut-2-enedioate
SMILESCCCCCC/C(C(=O)OCCC)=C(\C)C(=O)OCCC
InChIInChI=1S/C17H30O4/c1-5-8-9-10-11-15(17(19)21-13-7-3)14(4)16(18)20-12-6-2/h5-13H2,1-4H3/b15-14-
InChIKeyHCQRSXRSHVHJCX-PFONDFGASA-N
MW298.42 g/mol
LogP4.18
Rot. Bonds11

About dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate

dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate (PubChem CID 88549008) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedipropyl (Z)-2-hexyl-3-methylbut-2-enedioate
PubChem CID88549008
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namedipropyl (Z)-2-hexyl-3-methylbut-2-enedioate
SMILESCCCCCC/C(C(=O)OCCC)=C(\C)C(=O)OCCC
InChIInChI=1S/C17H30O4/c1-5-8-9-10-11-15(17(19)21-13-7-3)14(4)16(18)20-12-6-2/h5-13H2,1-4H3/b15-14-
InChIKeyHCQRSXRSHVHJCX-PFONDFGASA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate?
The IUPAC name of dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate (CID 88549008) is dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate.
What is the SMILES notation for dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate?
The canonical SMILES for dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate is CCCCCC/C(C(=O)OCCC)=C(\C)C(=O)OCCC.
What is the InChIKey of dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate?
The InChIKey is HCQRSXRSHVHJCX-PFONDFGASA-N. The full InChI is InChI=1S/C17H30O4/c1-5-8-9-10-11-15(17(19)21-13-7-3)14(4)16(18)20-12-6-2/h5-13H2,1-4H3/b15-14-.
What are the key properties of dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate?
dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate has a molecular weight of 298.42 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate is sourced from PubChem (CID 88549008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).