(E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol

C13H22O3 — CID 162407266

IUPAC(E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol
SMILESCC1(C/C=C/CO)CCCC2(C1)OCCO2
InChIInChI=1S/C13H22O3/c1-12(5-2-3-8-14)6-4-7-13(11-12)15-9-10-16-13/h2-3,14H,4-11H2,1H3/b3-2+
InChIKeyNUXBDYMMUXLVSO-NSCUHMNNSA-N
MW226.32 g/mol
LogP2.25
Rot. Bonds3

About (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol

(E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol (PubChem CID 162407266) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol
PubChem CID162407266
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol
SMILESCC1(C/C=C/CO)CCCC2(C1)OCCO2
InChIInChI=1S/C13H22O3/c1-12(5-2-3-8-14)6-4-7-13(11-12)15-9-10-16-13/h2-3,14H,4-11H2,1H3/b3-2+
InChIKeyNUXBDYMMUXLVSO-NSCUHMNNSA-N
XLogP2.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dioxa-dispiro[4.1.5.3]pentadec-8-ene
CID 66936799
(1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol
CID 53243681
(1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol
CID 90662536
(8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol
CID 361362
8'a-(Hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol
CID 494450
6,6-Dimethyl-9-propenyl-1,4-dioxa-spiro[4.5]decane
CID 5372463
7-But-3-enyl-7-methyl-1,4-dioxaspiro[4.5]decane
CID 10632273
(4S,5S)-7,10-dioxadispiro[4.0.46.45]tetradec-2-en-4-ol
CID 11042022
6,6-dimethyl-9-[(Z)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane
CID 21160565
1-(1,4-Dioxaspiro[4.5]dec-6-en-7-yl)-2,2-dimethylpropan-1-ol
CID 101702215
1-(3,3-Dimethyl-cyclohex-6-en-1-yl)-1,1-ethylenedioxy-pent-4-ene
CID 20569383
(7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene
CID 58661766

Frequently Asked Questions

What is the IUPAC name of (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol?
The IUPAC name of (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol (CID 162407266) is (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol.
What is the SMILES notation for (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol?
The canonical SMILES for (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol is CC1(C/C=C/CO)CCCC2(C1)OCCO2.
What is the InChIKey of (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol?
The InChIKey is NUXBDYMMUXLVSO-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(5-2-3-8-14)6-4-7-13(11-12)15-9-10-16-13/h2-3,14H,4-11H2,1H3/b3-2+.
What are the key properties of (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol?
(E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol has a molecular weight of 226.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol is sourced from PubChem (CID 162407266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).