non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid

C17H28O5 — CID 175499426

IUPACnon-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
SMILESC=CCOC(=O)C(=C)CC(=O)O.CCCCCC=CCCO
InChIInChI=1S/C9H18O.C8H10O4/c1-2-3-4-5-6-7-8-9-10;1-3-4-12-8(11)6(2)5-7(9)10/h6-7,10H,2-5,8-9H2,1H3;3H,1-2,4-5H2,(H,9,10)
InChIKeyFWXSIWPKYHCUDJ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.25
Rot. Bonds11

About non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid

non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid (PubChem CID 175499426) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Namenon-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
PubChem CID175499426
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namenon-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
SMILESC=CCOC(=O)C(=C)CC(=O)O.CCCCCC=CCCO
InChIInChI=1S/C9H18O.C8H10O4/c1-2-3-4-5-6-7-8-9-10;1-3-4-12-8(11)6(2)5-7(9)10/h6-7,10H,2-5,8-9H2,1H3;3H,1-2,4-5H2,(H,9,10)
InChIKeyFWXSIWPKYHCUDJ-UHFFFAOYSA-N
XLogP3.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
CID 175499434
3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid
CID 174986718
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
acetic acid;(Z)-tridec-3-en-1-ol
CID 175355445
(Z)-but-2-enedioic acid;non-3-en-1-ol
CID 175499444
prop-2-enyl oct-2-enoate
CID 3023736
hex-3-en-1-ol;2-methylidenebutanedioic acid
CID 174232748
prop-2-enyl 2-methylidenebutanoate
CID 12684713
(E)-heptadec-3-en-1-ol
CID 170849265
heptadec-3-en-1-ol
CID 86130004
formic acid;non-3-en-1-ol
CID 173228123
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590

Frequently Asked Questions

What is the IUPAC name of non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid?
The IUPAC name of non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid (CID 175499426) is non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid.
What is the SMILES notation for non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid?
The canonical SMILES for non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid is C=CCOC(=O)C(=C)CC(=O)O.CCCCCC=CCCO.
What is the InChIKey of non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid?
The InChIKey is FWXSIWPKYHCUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C8H10O4/c1-2-3-4-5-6-7-8-9-10;1-3-4-12-8(11)6(2)5-7(9)10/h6-7,10H,2-5,8-9H2,1H3;3H,1-2,4-5H2,(H,9,10).
What are the key properties of non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid?
non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid has a molecular weight of 312.41 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 175499426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).