(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene

C19H30O — CID 69084900

IUPAC(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
SMILESCCCCC[C@@H]1COc2ccccc2[C@H]1CCCCC
InChIInChI=1S/C19H30O/c1-3-5-7-11-16-15-20-19-14-10-9-13-18(19)17(16)12-8-6-4-2/h9-10,13-14,16-17H,3-8,11-12,15H2,1-2H3/t16-,17+/m1/s1
InChIKeyWHQIQLIBNNRBEJ-SJORKVTESA-N
MW274.45 g/mol
LogP5.94
Rot. Bonds8

About (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene

(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene (PubChem CID 69084900) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
PubChem CID69084900
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
SMILESCCCCC[C@@H]1COc2ccccc2[C@H]1CCCCC
InChIInChI=1S/C19H30O/c1-3-5-7-11-16-15-20-19-14-10-9-13-18(19)17(16)12-8-6-4-2/h9-10,13-14,16-17H,3-8,11-12,15H2,1-2H3/t16-,17+/m1/s1
InChIKeyWHQIQLIBNNRBEJ-SJORKVTESA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate
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4-(2,3-dihydro-1-benzofuran-3-yl)-N-ethylbutan-1-amine
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(3R,4S)-4-methyl-N,N-dipropyl-3,4-dihydro-2H-chromen-3-amine
CID 10538469
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CID 101342444
(3S,4R)-4-pentyl-3-phenyloxolan-2-one
CID 102094914
butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 13446124
N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene?
The IUPAC name of (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene (CID 69084900) is (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene?
The canonical SMILES for (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene is CCCCC[C@@H]1COc2ccccc2[C@H]1CCCCC.
What is the InChIKey of (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene?
The InChIKey is WHQIQLIBNNRBEJ-SJORKVTESA-N. The full InChI is InChI=1S/C19H30O/c1-3-5-7-11-16-15-20-19-14-10-9-13-18(19)17(16)12-8-6-4-2/h9-10,13-14,16-17H,3-8,11-12,15H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene?
(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene has a molecular weight of 274.45 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 69084900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).