(3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate

C18H34O3 — CID 134285877

IUPAC(3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate
SMILESC=CCC(O)(CC)CCOC(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C18H34O3/c1-9-11-18(20,10-2)12-13-21-15(19)17(8,14(3)4)16(5,6)7/h9,14,20H,1,10-13H2,2-8H3
InChIKeyWYBOGBCTVXACBI-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.35
Rot. Bonds8

About (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate

(3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate (PubChem CID 134285877) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name(3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate
PubChem CID134285877
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate
SMILESC=CCC(O)(CC)CCOC(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C18H34O3/c1-9-11-18(20,10-2)12-13-21-15(19)17(8,14(3)4)16(5,6)7/h9,14,20H,1,10-13H2,2-8H3
InChIKeyWYBOGBCTVXACBI-UHFFFAOYSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The IUPAC name of (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate (CID 134285877) is (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate.
What is the SMILES notation for (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The canonical SMILES for (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate is C=CCC(O)(CC)CCOC(=O)C(C)(C(C)C)C(C)(C)C.
What is the InChIKey of (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The InChIKey is WYBOGBCTVXACBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-9-11-18(20,10-2)12-13-21-15(19)17(8,14(3)4)16(5,6)7/h9,14,20H,1,10-13H2,2-8H3.
What are the key properties of (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate?
(3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate has a molecular weight of 298.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 134285877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).