ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate

C30H36O2 — CID 144517118

IUPACethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate
SMILESC=CC1=C(/C=C\C)CC=C1.CC.COC(=O)c1ccc(CC2Cc3ccccc3C2)cc1
InChIInChI=1S/C18H18O2.C10H12.C2H6/c1-20-18(19)15-8-6-13(7-9-15)10-14-11-16-4-2-3-5-17(16)12-14;1-3-6-10-8-5-7-9(10)4-2;1-2/h2-9,14H,10-12H2,1H3;3-7H,2,8H2,1H3;1-2H3/b;6-3-;
InChIKeyNDPQTDPQNJQPCS-BIADBTJSSA-N
MW428.62 g/mol
LogP7.46
Rot. Bonds5

About ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate

ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate (PubChem CID 144517118) has the molecular formula C30H36O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate.

Molecular Properties

Compound Nameethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate
PubChem CID144517118
Molecular FormulaC30H36O2
Molecular Weight428.62 g/mol
Exact Mass428.27
IUPAC Nameethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate
SMILESC=CC1=C(/C=C\C)CC=C1.CC.COC(=O)c1ccc(CC2Cc3ccccc3C2)cc1
InChIInChI=1S/C18H18O2.C10H12.C2H6/c1-20-18(19)15-8-6-13(7-9-15)10-14-11-16-4-2-3-5-17(16)12-14;1-3-6-10-8-5-7-9(10)4-2;1-2/h2-9,14H,10-12H2,1H3;3-7H,2,8H2,1H3;1-2H3/b;6-3-;
InChIKeyNDPQTDPQNJQPCS-BIADBTJSSA-N
XLogP7.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate?
The IUPAC name of ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate (CID 144517118) is ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate.
What is the SMILES notation for ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate?
The canonical SMILES for ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate is C=CC1=C(/C=C\C)CC=C1.CC.COC(=O)c1ccc(CC2Cc3ccccc3C2)cc1.
What is the InChIKey of ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate?
The InChIKey is NDPQTDPQNJQPCS-BIADBTJSSA-N. The full InChI is InChI=1S/C18H18O2.C10H12.C2H6/c1-20-18(19)15-8-6-13(7-9-15)10-14-11-16-4-2-3-5-17(16)12-14;1-3-6-10-8-5-7-9(10)4-2;1-2/h2-9,14H,10-12H2,1H3;3-7H,2,8H2,1H3;1-2H3/b;6-3-;.
What are the key properties of ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate?
ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate has a molecular weight of 428.62 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-1-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;methyl 4-(2,3-dihydro-1H-inden-2-ylmethyl)benzoate is sourced from PubChem (CID 144517118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).