1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene)

C44H82O6 — CID 158502593

IUPAC1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene)
SMILESC1=CCOCCCCCCCCCCOC1.C1=CCOCCCCCCCCCCOC1.C=CCOCCCCCCCCCCOCC=C
InChIInChI=1S/C16H30O2.2C14H26O2/c1-3-13-17-15-11-9-7-5-6-8-10-12-16-18-14-4-2;2*1-2-4-6-8-12-16-14-10-9-13-15-11-7-5-3-1/h3-4H,1-2,5-16H2;2*9-10H,1-8,11-14H2
InChIKeyHKBQCGIAESXGQY-UHFFFAOYSA-N
MW707.13 g/mol
LogP11.93
Rot. Bonds15

About 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene)

1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene) (PubChem CID 158502593) has the molecular formula C44H82O6 and a molecular weight of 707.13 g/mol. Its IUPAC name is 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene).

Molecular Properties

Compound Name1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene)
PubChem CID158502593
Molecular FormulaC44H82O6
Molecular Weight707.13 g/mol
Exact Mass706.61
IUPAC Name1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene)
SMILESC1=CCOCCCCCCCCCCOC1.C1=CCOCCCCCCCCCCOC1.C=CCOCCCCCCCCCCOCC=C
InChIInChI=1S/C16H30O2.2C14H26O2/c1-3-13-17-15-11-9-7-5-6-8-10-12-16-18-14-4-2;2*1-2-4-6-8-12-16-14-10-9-13-15-11-7-5-3-1/h3-4H,1-2,5-16H2;2*9-10H,1-8,11-14H2
InChIKeyHKBQCGIAESXGQY-UHFFFAOYSA-N
XLogP11.93
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.13
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene)?
The IUPAC name of 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene) (CID 158502593) is 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene).
What is the SMILES notation for 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene)?
The canonical SMILES for 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene) is C1=CCOCCCCCCCCCCOC1.C1=CCOCCCCCCCCCCOC1.C=CCOCCCCCCCCCCOCC=C.
What is the InChIKey of 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene)?
The InChIKey is HKBQCGIAESXGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.2C14H26O2/c1-3-13-17-15-11-9-7-5-6-8-10-12-16-18-14-4-2;2*1-2-4-6-8-12-16-14-10-9-13-15-11-7-5-3-1/h3-4H,1-2,5-16H2;2*9-10H,1-8,11-14H2.
What are the key properties of 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene)?
1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene) has a molecular weight of 707.13 g/mol, XLogP of 11.93, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-bis(prop-2-enoxy)decane;bis(1,6-dioxacyclohexadec-3-ene) is sourced from PubChem (CID 158502593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).