benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate

C23H26O3 — CID 70379146

IUPACbenzylidenecycloheptane;2-phenylethenyl hydrogen carbonate
SMILESC(=C1CCCCCC1)c1ccccc1.O=C(O)OC=Cc1ccccc1
InChIInChI=1S/C14H18.C9H8O3/c1-2-5-9-13(8-4-1)12-14-10-6-3-7-11-14;10-9(11)12-7-6-8-4-2-1-3-5-8/h3,6-7,10-12H,1-2,4-5,8-9H2;1-7H,(H,10,11)
InChIKeyYVDODYPWTYGGQM-UHFFFAOYSA-N
MW350.46 g/mol
LogP6.78
Rot. Bonds3

About benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate

benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate (PubChem CID 70379146) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate.

Molecular Properties

Compound Namebenzylidenecycloheptane;2-phenylethenyl hydrogen carbonate
PubChem CID70379146
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Namebenzylidenecycloheptane;2-phenylethenyl hydrogen carbonate
SMILESC(=C1CCCCCC1)c1ccccc1.O=C(O)OC=Cc1ccccc1
InChIInChI=1S/C14H18.C9H8O3/c1-2-5-9-13(8-4-1)12-14-10-6-3-7-11-14;10-9(11)12-7-6-8-4-2-1-3-5-8/h3,6-7,10-12H,1-2,4-5,8-9H2;1-7H,(H,10,11)
InChIKeyYVDODYPWTYGGQM-UHFFFAOYSA-N
XLogP6.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate?
The IUPAC name of benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate (CID 70379146) is benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate.
What is the SMILES notation for benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate?
The canonical SMILES for benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate is C(=C1CCCCCC1)c1ccccc1.O=C(O)OC=Cc1ccccc1.
What is the InChIKey of benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate?
The InChIKey is YVDODYPWTYGGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18.C9H8O3/c1-2-5-9-13(8-4-1)12-14-10-6-3-7-11-14;10-9(11)12-7-6-8-4-2-1-3-5-8/h3,6-7,10-12H,1-2,4-5,8-9H2;1-7H,(H,10,11).
What are the key properties of benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate?
benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate has a molecular weight of 350.46 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidenecycloheptane;2-phenylethenyl hydrogen carbonate is sourced from PubChem (CID 70379146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).