(Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol

C10H17NO5 — CID 175196145

IUPAC(Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol
SMILESCC1(C)CC(CO)N1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H13NO.C4H4O4/c1-6(2)3-5(4-8)7-6;5-3(6)1-2-4(7)8/h5,7-8H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQJDBTFCMBRTECF-BTJKTKAUSA-N
MW231.25 g/mol
LogP-0.17
Rot. Bonds3

About (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol

(Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol (PubChem CID 175196145) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol
PubChem CID175196145
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol
SMILESCC1(C)CC(CO)N1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H13NO.C4H4O4/c1-6(2)3-5(4-8)7-6;5-3(6)1-2-4(7)8/h5,7-8H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQJDBTFCMBRTECF-BTJKTKAUSA-N
XLogP-0.17
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol?
The IUPAC name of (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol (CID 175196145) is (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol.
What is the SMILES notation for (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol?
The canonical SMILES for (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol is CC1(C)CC(CO)N1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol?
The InChIKey is QJDBTFCMBRTECF-BTJKTKAUSA-N. The full InChI is InChI=1S/C6H13NO.C4H4O4/c1-6(2)3-5(4-8)7-6;5-3(6)1-2-4(7)8/h5,7-8H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol?
(Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol has a molecular weight of 231.25 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(4,4-dimethylazetidin-2-yl)methanol is sourced from PubChem (CID 175196145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).