2-[(Z)-but-1-enyl]oct-5-enoic acid

C12H20O2 — CID 174237174

IUPAC2-[(Z)-but-1-enyl]oct-5-enoic acid
SMILESCCC=CCCC(/C=C\CC)C(=O)O
InChIInChI=1S/C12H20O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,13,14)/b7-5?,9-6-
InChIKeyQUODPINPRGDCQJ-UYLMDGLASA-N
MW196.29 g/mol
LogP3.40
Rot. Bonds7

About 2-[(Z)-but-1-enyl]oct-5-enoic acid

2-[(Z)-but-1-enyl]oct-5-enoic acid (PubChem CID 174237174) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[(Z)-but-1-enyl]oct-5-enoic acid.

Molecular Properties

Compound Name2-[(Z)-but-1-enyl]oct-5-enoic acid
PubChem CID174237174
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-[(Z)-but-1-enyl]oct-5-enoic acid
SMILESCCC=CCCC(/C=C\CC)C(=O)O
InChIInChI=1S/C12H20O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,13,14)/b7-5?,9-6-
InChIKeyQUODPINPRGDCQJ-UYLMDGLASA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-propylhex-3-enoic acid
CID 156873563
(E)-2-butylhex-3-enoic acid
CID 20517887
2-[(E)-but-1-enyl]hexanedioic acid
CID 18980848
2-methanethioylicosa-5,8,11,14,17-pentaenoic acid
CID 123778500
(Z)-2-propylhept-3-enoic acid
CID 156873646
2-[(1Z,4Z)-hepta-1,4-dienyl]decanoic acid
CID 134223187
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
(Z)-2-butylhept-3-enoic acid
CID 166071483
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
3-hydroxynon-6-enoic acid
CID 57374123

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-1-enyl]oct-5-enoic acid?
The IUPAC name of 2-[(Z)-but-1-enyl]oct-5-enoic acid (CID 174237174) is 2-[(Z)-but-1-enyl]oct-5-enoic acid.
What is the SMILES notation for 2-[(Z)-but-1-enyl]oct-5-enoic acid?
The canonical SMILES for 2-[(Z)-but-1-enyl]oct-5-enoic acid is CCC=CCCC(/C=C\CC)C(=O)O.
What is the InChIKey of 2-[(Z)-but-1-enyl]oct-5-enoic acid?
The InChIKey is QUODPINPRGDCQJ-UYLMDGLASA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,13,14)/b7-5?,9-6-.
What are the key properties of 2-[(Z)-but-1-enyl]oct-5-enoic acid?
2-[(Z)-but-1-enyl]oct-5-enoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-1-enyl]oct-5-enoic acid is sourced from PubChem (CID 174237174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).