butan-1-ol;(Z)-but-2-enedioic acid;styrene

C16H22O5 — CID 6438490

IUPACbutan-1-ol;(Z)-but-2-enedioic acid;styrene
SMILESC=Cc1ccccc1.CCCCO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H8.C4H4O4.C4H10O/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;1-2-3-4-5/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);5H,2-4H2,1H3/b;2-1-;
InChIKeyHENWYMAZWHQQBO-FJOGWHKWSA-N
MW294.35 g/mol
LogP2.82
Rot. Bonds5

About butan-1-ol;(Z)-but-2-enedioic acid;styrene

butan-1-ol;(Z)-but-2-enedioic acid;styrene (PubChem CID 6438490) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is butan-1-ol;(Z)-but-2-enedioic acid;styrene.

Molecular Properties

Compound Namebutan-1-ol;(Z)-but-2-enedioic acid;styrene
PubChem CID6438490
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namebutan-1-ol;(Z)-but-2-enedioic acid;styrene
SMILESC=Cc1ccccc1.CCCCO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H8.C4H4O4.C4H10O/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;1-2-3-4-5/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);5H,2-4H2,1H3/b;2-1-;
InChIKeyHENWYMAZWHQQBO-FJOGWHKWSA-N
XLogP2.82
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 butan-1-ol;(Z)-but-2-enedioic acid;styrene?
The IUPAC name of butan-1-ol;(Z)-but-2-enedioic acid;styrene (CID 6438490) is butan-1-ol;(Z)-but-2-enedioic acid;styrene.
What is the SMILES notation for butan-1-ol;(Z)-but-2-enedioic acid;styrene?
The canonical SMILES for butan-1-ol;(Z)-but-2-enedioic acid;styrene is C=Cc1ccccc1.CCCCO.O=C(O)/C=C\C(=O)O.
What is the InChIKey of butan-1-ol;(Z)-but-2-enedioic acid;styrene?
The InChIKey is HENWYMAZWHQQBO-FJOGWHKWSA-N. The full InChI is InChI=1S/C8H8.C4H4O4.C4H10O/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8;1-2-3-4-5/h2-7H,1H2;1-2H,(H,5,6)(H,7,8);5H,2-4H2,1H3/b;2-1-;.
What are the key properties of butan-1-ol;(Z)-but-2-enedioic acid;styrene?
butan-1-ol;(Z)-but-2-enedioic acid;styrene has a molecular weight of 294.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;(Z)-but-2-enedioic acid;styrene is sourced from PubChem (CID 6438490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).