7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane

C19H32O4 — CID 123518992

IUPAC7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane
SMILESCC=C(C)C=CC1OC(C)(C)CC2(CO2)C1OCCOCCC
InChIInChI=1S/C19H32O4/c1-6-10-20-11-12-21-17-16(9-8-15(3)7-2)23-18(4,5)13-19(17)14-22-19/h7-9,16-17H,6,10-14H2,1-5H3
InChIKeyWADHQADGEULYIJ-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.66
Rot. Bonds8

About 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane

7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane (PubChem CID 123518992) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane
PubChem CID123518992
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane
SMILESCC=C(C)C=CC1OC(C)(C)CC2(CO2)C1OCCOCCC
InChIInChI=1S/C19H32O4/c1-6-10-20-11-12-21-17-16(9-8-15(3)7-2)23-18(4,5)13-19(17)14-22-19/h7-9,16-17H,6,10-14H2,1-5H3
InChIKeyWADHQADGEULYIJ-UHFFFAOYSA-N
XLogP3.66
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane
CID 22855989
(3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane
CID 22855993
(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane
CID 22855996
(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-undec-1-enyl]-1,7-dioxaspiro[2.5]octane
CID 22855997
(3S,4S,5R,8S)-5-butoxy-4-methoxy-8-non-1-enyl-1,7-dioxaspiro[2.5]octane
CID 57034062
(3S,4S,5S,8S)-4-methoxy-5-methyl-8-oct-1-enyl-1,7-dioxaspiro[2.5]octane
CID 57223855
(3S,4S,5S,8S)-5-methyl-8-non-1-enyl-4-propoxy-1,7-dioxaspiro[2.5]octane
CID 57231387
(3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane
CID 57280670
(3S,4S,5S,8S)-5-methyl-8-[(Z)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane
CID 88433652
(3S,4S,5S,8S)-4-ethoxy-5-methyl-8-[(Z)-non-1-enyl]-1,7-dioxaspiro[2.5]octane
CID 88433807
(3S,8S)-4-ethoxy-5-methyl-8-[(Z)-non-1-enyl]-1,7-dioxaspiro[2.5]octane
CID 88482014
(2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 88562286

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane?
The IUPAC name of 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane (CID 123518992) is 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane is CC=C(C)C=CC1OC(C)(C)CC2(CO2)C1OCCOCCC.
What is the InChIKey of 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane?
The InChIKey is WADHQADGEULYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-6-10-20-11-12-21-17-16(9-8-15(3)7-2)23-18(4,5)13-19(17)14-22-19/h7-9,16-17H,6,10-14H2,1-5H3.
What are the key properties of 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane?
7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane has a molecular weight of 324.46 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-(3-methylpenta-1,3-dienyl)-4-(2-propoxyethoxy)-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 123518992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).