1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran

C16H20O — CID 174272743

IUPAC1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran
SMILESC/C=C\C1=C(C)C2C3=C(C=CC2O1)CCCC3
InChIInChI=1S/C16H20O/c1-3-6-14-11(2)16-13-8-5-4-7-12(13)9-10-15(16)17-14/h3,6,9-10,15-16H,4-5,7-8H2,1-2H3/b6-3-
InChIKeyRTPLKAZZBDOFDU-UTCJRWHESA-N
MW228.34 g/mol
LogP4.29
Rot. Bonds1

About 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran

1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran (PubChem CID 174272743) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran
PubChem CID174272743
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran
SMILESC/C=C\C1=C(C)C2C3=C(C=CC2O1)CCCC3
InChIInChI=1S/C16H20O/c1-3-6-14-11(2)16-13-8-5-4-7-12(13)9-10-15(16)17-14/h3,6,9-10,15-16H,4-5,7-8H2,1-2H3/b6-3-
InChIKeyRTPLKAZZBDOFDU-UTCJRWHESA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran?
The IUPAC name of 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran (CID 174272743) is 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran.
What is the SMILES notation for 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran?
The canonical SMILES for 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran is C/C=C\C1=C(C)C2C3=C(C=CC2O1)CCCC3.
What is the InChIKey of 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran?
The InChIKey is RTPLKAZZBDOFDU-UTCJRWHESA-N. The full InChI is InChI=1S/C16H20O/c1-3-6-14-11(2)16-13-8-5-4-7-12(13)9-10-15(16)17-14/h3,6,9-10,15-16H,4-5,7-8H2,1-2H3/b6-3-.
What are the key properties of 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran?
1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran has a molecular weight of 228.34 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 174272743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).