bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane

C44H78O2 — CID 161454601

IUPACbis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane
SMILESC1=C(C2=CCCCCC2)CCCCC1.C1=C(C2=CCCCCC2)CCCCC1.CCCCCCCCCC(OC(C)C)OC(C)C
InChIInChI=1S/C16H34O2.2C14H22/c1-6-7-8-9-10-11-12-13-16(17-14(2)3)18-15(4)5;2*1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14/h14-16H,6-13H2,1-5H3;2*9,11H,1-8,10,12H2
InChIKeyWAZHPAMFESUFLN-UHFFFAOYSA-N
MW639.11 g/mol
LogP14.84
Rot. Bonds14

About bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane

bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane (PubChem CID 161454601) has the molecular formula C44H78O2 and a molecular weight of 639.11 g/mol. Its IUPAC name is bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane.

Molecular Properties

Compound Namebis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane
PubChem CID161454601
Molecular FormulaC44H78O2
Molecular Weight639.11 g/mol
Exact Mass638.60
IUPAC Namebis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane
SMILESC1=C(C2=CCCCCC2)CCCCC1.C1=C(C2=CCCCCC2)CCCCC1.CCCCCCCCCC(OC(C)C)OC(C)C
InChIInChI=1S/C16H34O2.2C14H22/c1-6-7-8-9-10-11-12-13-16(17-14(2)3)18-15(4)5;2*1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14/h14-16H,6-13H2,1-5H3;2*9,11H,1-8,10,12H2
InChIKeyWAZHPAMFESUFLN-UHFFFAOYSA-N
XLogP14.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.11
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohepten-1-yl)heptan-1-amine
CID 114752507
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ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate
CID 54468546
1-(cyclodecen-1-yl)cyclodecene
CID 54296371
1-(1,1,1-trimethoxynonan-2-yl)cyclohexene
CID 150382161
1-(cycloocten-1-yl)nonylhydrazine
CID 106649991
1-(cyclohexen-1-yl)dodecan-2-amine
CID 116661293
1-(cyclopenten-1-yl)cyclooctene
CID 91463872
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862
1-(cyclohepten-1-yl)cycloheptene;trichloro(ethyl)silane
CID 67277470
1-(cyclohexen-1-yl)-N-ethyloctan-1-amine
CID 63506129

Frequently Asked Questions

What is the IUPAC name of bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane?
The IUPAC name of bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane (CID 161454601) is bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane.
What is the SMILES notation for bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane?
The canonical SMILES for bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane is C1=C(C2=CCCCCC2)CCCCC1.C1=C(C2=CCCCCC2)CCCCC1.CCCCCCCCCC(OC(C)C)OC(C)C.
What is the InChIKey of bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane?
The InChIKey is WAZHPAMFESUFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2.2C14H22/c1-6-7-8-9-10-11-12-13-16(17-14(2)3)18-15(4)5;2*1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14/h14-16H,6-13H2,1-5H3;2*9,11H,1-8,10,12H2.
What are the key properties of bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane?
bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane has a molecular weight of 639.11 g/mol, XLogP of 14.84, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane is sourced from PubChem (CID 161454601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).