1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one

C16H24O5 — CID 135024069

IUPAC1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one
SMILESCCCCOC1=C(OCCCC)C2(OCC=CCO2)C1=O
InChIInChI=1S/C16H24O5/c1-3-5-9-18-13-14(17)16(15(13)19-10-6-4-2)20-11-7-8-12-21-16/h7-8H,3-6,9-12H2,1-2H3
InChIKeyGKCVXMTWHRLLRO-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.71
Rot. Bonds8

About 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one

1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one (PubChem CID 135024069) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one.

Molecular Properties

Compound Name1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one
PubChem CID135024069
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one
SMILESCCCCOC1=C(OCCCC)C2(OCC=CCO2)C1=O
InChIInChI=1S/C16H24O5/c1-3-5-9-18-13-14(17)16(15(13)19-10-6-4-2)20-11-7-8-12-21-16/h7-8H,3-6,9-12H2,1-2H3
InChIKeyGKCVXMTWHRLLRO-UHFFFAOYSA-N
XLogP2.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one
CID 101894411
3,4-Diethoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one
CID 101894412
3,4-Dibutoxy-4-methoxy-2-prop-2-enoxycyclobut-2-en-1-one
CID 101894413
3,4,4-Trimethoxy-2-prop-2-enoxycyclobut-2-en-1-one
CID 101894414
3,4-Diethoxy-4-methoxy-2-prop-2-enoxycyclobut-2-en-1-one
CID 101894415
3,4-Dibutoxy-2,4-bis(2-methylprop-2-enoxy)cyclobut-2-en-1-one
CID 101894416
3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one
CID 101894417
2,3,4,4-Tetraethoxycyclobut-2-en-1-one
CID 12500887
3,4,4-Tributoxy-2-methoxycyclobut-2-en-1-one
CID 12500891
3,4,4-Triethoxycyclobut-2-en-1-one
CID 12561625

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one?
The IUPAC name of 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one (CID 135024069) is 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one.
What is the SMILES notation for 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one?
The canonical SMILES for 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one is CCCCOC1=C(OCCCC)C2(OCC=CCO2)C1=O.
What is the InChIKey of 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one?
The InChIKey is GKCVXMTWHRLLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-5-9-18-13-14(17)16(15(13)19-10-6-4-2)20-11-7-8-12-21-16/h7-8H,3-6,9-12H2,1-2H3.
What are the key properties of 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one?
1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one has a molecular weight of 296.36 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one is sourced from PubChem (CID 135024069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).